3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane

C150H161ClN22O29 — CID 158741121

About 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane

3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane (PubChem CID 158741121) has the molecular formula C150H161ClN22O29 and a molecular weight of 2771.52 g/mol. Its IUPAC name is 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane.

Molecular Properties

• Compound Name: 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane
• PubChem CID: 158741121
• Molecular Formula: C150H161ClN22O29
• Molecular Weight: 2771.52 g/mol
• Exact Mass: 2769.15
• IUPAC Name: 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane
• SMILES: C.CCC(CCC(C)C)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(Cl)c1.CCC(Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4cccn4C)CC3)c2O)c(=O)c1=O)c1ccccc1
• InChI: InChI=1S/C30H31N5O5.C30H29N5O5.C23H23N3O6.C23H23N3O5.C22H22ClN3O4.C21H29N3O4.CH4/c1-3-21(19-9-5-4-6-10-19)31-24-25(28(38)27(24)37)32-22-12-7-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-13-8-14-33(23)2;1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-2-16(13-7-4-3-5-8-13)24-18-19(22(30)21(18)29)25-17-10-6-9-15(20(17)28)23(31)26-11-14(27)12-26;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3;1-6-13(11-10-12(2)3)22-16-17(20(27)19(16)26)23-15-9-7-8-14(18(15)25)21(28)24(4)5;/h4-14,21,31-32,36H,3,15-18H2,1-2H3;3-14,21,32-33,36H,2,15-18H2,1H3;5-10,14,24-25,27H,4,11H2,1-3H3;3-10,14,16,24-25,27-28H,2,11-12H2,1H3;5-11,15,24-25,27H,4H2,1-3H3;7-9,12-13,22-23,25H,6,10-11H2,1-5H3;1H4/t2*21-;;;;;/m11...../s1
• InChIKey: IMHPTILCMNHDKL-MNPNQDLPSA-N
• XLogP: 18.70
• TPSA: 689.57 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2771.52
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane?

The IUPAC name of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane (CID 158741121) is 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane.

What is the SMILES notation for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane?

The canonical SMILES for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane is C.CCC(CCC(C)C)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc2c(c1)OCO2.CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccc(Cl)c1.CCC(Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4ccccn4)CC3)c2O)c(=O)c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C(=O)c4cccn4C)CC3)c2O)c(=O)c1=O)c1ccccc1.

What is the InChIKey of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane?

The InChIKey is IMHPTILCMNHDKL-MNPNQDLPSA-N. The full InChI is InChI=1S/C30H31N5O5.C30H29N5O5.C23H23N3O6.C23H23N3O5.C22H22ClN3O4.C21H29N3O4.CH4/c1-3-21(19-9-5-4-6-10-19)31-24-25(28(38)27(24)37)32-22-12-7-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-13-8-14-33(23)2;1-2-21(19-9-4-3-5-10-19)32-24-25(28(38)27(24)37)33-22-13-8-11-20(26(22)36)29(39)34-15-17-35(18-16-34)30(40)23-12-6-7-14-31-23;1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3;1-2-16(13-7-4-3-5-8-13)24-18-19(22(30)21(18)29)25-17-10-6-9-15(20(17)28)23(31)26-11-14(27)12-26;1-4-15(12-7-5-8-13(23)11-12)24-17-18(21(29)20(17)28)25-16-10-6-9-14(19(16)27)22(30)26(2)3;1-6-13(11-10-12(2)3)22-16-17(20(27)19(16)26)23-15-9-7-8-14(18(15)25)21(28)24(4)5;/h4-14,21,31-32,36H,3,15-18H2,1-2H3;3-14,21,32-33,36H,2,15-18H2,1H3;5-10,14,24-25,27H,4,11H2,1-3H3;3-10,14,16,24-25,27-28H,2,11-12H2,1H3;5-11,15,24-25,27H,4H2,1-3H3;7-9,12-13,22-23,25H,6,10-11H2,1-5H3;1H4/t2*21-;;;;;/m11...../s1.

What are the key properties of 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane?

3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane has a molecular weight of 2771.52 g/mol, XLogP of 18.70, 46 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-[1-(3-chlorophenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[2-(6-methylheptan-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzamide;3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(1-methylpyrrole-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;3-[2-hydroxy-3-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione;methane is sourced from PubChem (CID 158741121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).