[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

C139H179N23O20 — CID 158669212

About [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 158669212) has the molecular formula C139H179N23O20 and a molecular weight of 2492.10 g/mol. Its IUPAC name is [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

• Compound Name: [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
• PubChem CID: 158669212
• Molecular Formula: C139H179N23O20
• Molecular Weight: 2492.10 g/mol
• Exact Mass: 2490.37
• IUPAC Name: [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
• SMILES: CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(CC(C)(C)C)c1.CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1CC(C)(C)C.CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1CC(C)(C)C.CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2CC(C)(C)C)cc1.CN(CC(C)(C)C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.[H]/N=C(\N)c1ccc(C(=O)Oc2ccc(CC(=O)OCC(=O)N(C)C)cc2)cc1CC(C)(C)C
• InChI: InChI=1S/C25H31N3O5.4C23H30N4O3.C22H28N4O3/c1-25(2,3)14-18-13-17(8-11-20(18)23(26)27)24(31)33-19-9-6-16(7-10-19)12-22(30)32-15-21(29)28(4)5;1-23(2,3)14-17-12-15(13-20(28)27(4)5)6-11-19(17)30-21(29)16-7-9-18(10-8-16)26-22(24)25;2*1-23(2,3)14-17-12-19(11-8-16(17)13-20(28)27(4)5)30-21(29)15-6-9-18(10-7-15)26-22(24)25;1-23(2,3)14-16-13-17(26-22(24)25)8-11-19(16)21(29)30-18-9-6-15(7-10-18)12-20(28)27(4)5;1-22(2,3)14-26(4)19(27)13-15-5-11-18(12-6-15)29-20(28)16-7-9-17(10-8-16)25-21(23)24/h6-11,13H,12,14-15H2,1-5H3,(H3,26,27);3*6-12H,13-14H2,1-5H3,(H4,24,25,26);6-11,13H,12,14H2,1-5H3,(H4,24,25,26);5-12H,13-14H2,1-4H3,(H4,23,24,25)
• InChIKey: IDSUVINTHPMJFB-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 677.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.10
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?

The IUPAC name of [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 158669212) is [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate.

What is the SMILES notation for [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?

The canonical SMILES for [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)c(CC(C)(C)C)c1.CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1CC(C)(C)C.CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1CC(C)(C)C.CN(C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2CC(C)(C)C)cc1.CN(CC(C)(C)C)C(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.[H]/N=C(\N)c1ccc(C(=O)Oc2ccc(CC(=O)OCC(=O)N(C)C)cc2)cc1CC(C)(C)C.

What is the InChIKey of [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?

The InChIKey is IDSUVINTHPMJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5.4C23H30N4O3.C22H28N4O3/c1-25(2,3)14-18-13-17(8-11-20(18)23(26)27)24(31)33-19-9-6-16(7-10-19)12-22(30)32-15-21(29)28(4)5;1-23(2,3)14-17-12-15(13-20(28)27(4)5)6-11-19(17)30-21(29)16-7-9-18(10-8-16)26-22(24)25;2*1-23(2,3)14-17-12-19(11-8-16(17)13-20(28)27(4)5)30-21(29)15-6-9-18(10-7-15)26-22(24)25;1-23(2,3)14-16-13-17(26-22(24)25)8-11-19(16)21(29)30-18-9-6-15(7-10-18)12-20(28)27(4)5;1-22(2,3)14-26(4)19(27)13-15-5-11-18(12-6-15)29-20(28)16-7-9-17(10-8-16)25-21(23)24/h6-11,13H,12,14-15H2,1-5H3,(H3,26,27);3*6-12H,13-14H2,1-5H3,(H4,24,25,26);6-11,13H,12,14H2,1-5H3,(H4,24,25,26);5-12H,13-14H2,1-4H3,(H4,23,24,25).

What are the key properties of [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate?

[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 2492.10 g/mol, XLogP of 17.93, 38 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-carbamimidoyl-3-(2,2-dimethylpropyl)benzoate;[4-[2-(dimethylamino)-2-oxoethyl]-2-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate;bis([4-[2-(dimethylamino)-2-oxoethyl]-3-(2,2-dimethylpropyl)phenyl] 4-(diaminomethylideneamino)benzoate);[4-[2-(dimethylamino)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)-2-(2,2-dimethylpropyl)benzoate;[4-[2-[2,2-dimethylpropyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 158669212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).