4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane

C23H33N5O5 — CID 142810409

IUPAC4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
SMILESCCC.CCNc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2O)c(=O)c1=O
InChIInChI=1S/C20H25N5O5.C3H8/c1-4-21-14-15(18(28)17(14)27)22-13-7-5-6-12(16(13)26)19(29)24-8-10-25(11-9-24)20(30)23(2)3;1-3-2/h5-7,21-22,26H,4,8-11H2,1-3H3;3H2,1-2H3
InChIKeyBDMFPFYGWKZMPK-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.02
Rot. Bonds5

About 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane

4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane (PubChem CID 142810409) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane.

Molecular Properties

Compound Name4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
PubChem CID142810409
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane
SMILESCCC.CCNc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2O)c(=O)c1=O
InChIInChI=1S/C20H25N5O5.C3H8/c1-4-21-14-15(18(28)17(14)27)22-13-7-5-6-12(16(13)26)19(29)24-8-10-25(11-9-24)20(30)23(2)3;1-3-2/h5-7,21-22,26H,4,8-11H2,1-3H3;3H2,1-2H3
InChIKeyBDMFPFYGWKZMPK-UHFFFAOYSA-N
XLogP2.02
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
ethane;3-[[5-(ethylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;propane
CID 142262584
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[[2-(2-ethylbut-3-ynylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142856826
3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 91302928
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 74319971
3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 23648965
3-[[(1R)-1-cyclohexa-1,3-dien-1-ylpropyl]amino]-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 163844490

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane?
The IUPAC name of 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane (CID 142810409) is 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane.
What is the SMILES notation for 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane?
The canonical SMILES for 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane is CCC.CCNc1c(Nc2cccc(C(=O)N3CCN(C(=O)N(C)C)CC3)c2O)c(=O)c1=O.
What is the InChIKey of 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane?
The InChIKey is BDMFPFYGWKZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5.C3H8/c1-4-21-14-15(18(28)17(14)27)22-13-7-5-6-12(16(13)26)19(29)24-8-10-25(11-9-24)20(30)23(2)3;1-3-2/h5-7,21-22,26H,4,8-11H2,1-3H3;3H2,1-2H3.
What are the key properties of 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane?
4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane has a molecular weight of 459.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(ethylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-N,N-dimethylpiperazine-1-carboxamide;propane is sourced from PubChem (CID 142810409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).