2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid

C27H31N9O4 — CID 10165938

IUPAC2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid
SMILESCC(c1nc2c([nH]1)CN(C(=O)NCCCOc1ccccc1C(=O)O)CC2)c1nc2ccc(N=C(N)N)cc2[nH]1
InChIInChI=1S/C27H31N9O4/c1-15(23-32-18-8-7-16(31-26(28)29)13-20(18)34-23)24-33-19-9-11-36(14-21(19)35-24)27(39)30-10-4-12-40-22-6-3-2-5-17(22)25(37)38/h2-3,5-8,13,15H,4,9-12,14H2,1H3,(H,30,39)(H,32,34)(H,33,35)(H,37,38)(H4,28,29,31)
InChIKeyKNDFGKCETRLUSC-UHFFFAOYSA-N
MW545.60 g/mol
LogP2.58
Rot. Bonds9

About 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid

2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid (PubChem CID 10165938) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid
PubChem CID10165938
Molecular FormulaC27H31N9O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid
SMILESCC(c1nc2c([nH]1)CN(C(=O)NCCCOc1ccccc1C(=O)O)CC2)c1nc2ccc(N=C(N)N)cc2[nH]1
InChIInChI=1S/C27H31N9O4/c1-15(23-32-18-8-7-16(31-26(28)29)13-20(18)34-23)24-33-19-9-11-36(14-21(19)35-24)27(39)30-10-4-12-40-22-6-3-2-5-17(22)25(37)38/h2-3,5-8,13,15H,4,9-12,14H2,1H3,(H,30,39)(H,32,34)(H,33,35)(H,37,38)(H4,28,29,31)
InChIKeyKNDFGKCETRLUSC-UHFFFAOYSA-N
XLogP2.58
TPSA200.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 18537772
2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537893
2-[2-[[2-[1-(6-fluoro-5-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537793
2-[2-[1-(1-methylbenzimidazol-2-yl)ethyl]-3H-benzimidazol-5-yl]guanidine
CID 141002897
2-[2-[[2-[1-(6-imidazol-1-yl-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537823
2-[2-[[2-[1-(6-ethanimidoyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 10030993
2-[2-[[2-[1-(6-fluoro-4-hydroxy-1H-benzimidazol-2-yl)ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
CID 18537935
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
CID 103258943
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid?
The IUPAC name of 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid (CID 10165938) is 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid is CC(c1nc2c([nH]1)CN(C(=O)NCCCOc1ccccc1C(=O)O)CC2)c1nc2ccc(N=C(N)N)cc2[nH]1.
What is the InChIKey of 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid?
The InChIKey is KNDFGKCETRLUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-15(23-32-18-8-7-16(31-26(28)29)13-20(18)34-23)24-33-19-9-11-36(14-21(19)35-24)27(39)30-10-4-12-40-22-6-3-2-5-17(22)25(37)38/h2-3,5-8,13,15H,4,9-12,14H2,1H3,(H,30,39)(H,32,34)(H,33,35)(H,37,38)(H4,28,29,31).
What are the key properties of 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid?
2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid has a molecular weight of 545.60 g/mol, XLogP of 2.58, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 10165938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).