N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide

C28H30N6O3 — CID 173497614

IUPACN-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCC/N=C(\C)C(CNC(=O)c1ccc2nc(-c3cc(-c4cccnc4OC)ccc3O)[nH]c2c1)=C(C)N
InChIInChI=1S/C28H30N6O3/c1-5-30-17(3)22(16(2)29)15-32-27(36)19-8-10-23-24(14-19)34-26(33-23)21-13-18(9-11-25(21)35)20-7-6-12-31-28(20)37-4/h6-14,35H,5,15,29H2,1-4H3,(H,32,36)(H,33,34)/b22-16?,30-17+
InChIKeyAEFJDCXZHDGOLG-RVZNDAHPSA-N
MW498.59 g/mol
LogP4.45
Rot. Bonds8

About N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide

N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 173497614) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID173497614
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC NameN-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESCC/N=C(\C)C(CNC(=O)c1ccc2nc(-c3cc(-c4cccnc4OC)ccc3O)[nH]c2c1)=C(C)N
InChIInChI=1S/C28H30N6O3/c1-5-30-17(3)22(16(2)29)15-32-27(36)19-8-10-23-24(14-19)34-26(33-23)21-13-18(9-11-25(21)35)20-7-6-12-31-28(20)37-4/h6-14,35H,5,15,29H2,1-4H3,(H,32,36)(H,33,34)/b22-16?,30-17+
InChIKeyAEFJDCXZHDGOLG-RVZNDAHPSA-N
XLogP4.45
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methanimidoylphenyl)-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 143458156
methyl 4-[(2R)-2-[[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]amino]propyl]imidazole-1-carboxylate
CID 136595507
N-(2-hydroxybutyl)-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 143457947
2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[4-(2-methylimidazol-1-yl)phenyl]-3H-benzimidazole-5-carboxamide
CID 137120394
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[3-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 71194257
2-[3-(2-methoxy-3-pyridinyl)phenyl]-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 71194262
(1R,9S)-11-[2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 161449171
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(2-hydroxyphenyl)-N-[(E)-(2-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781271
2-[2-(1H-imidazol-2-yl)phenyl]-N-[2-(methylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 11325864
5,6-dimethoxy-2-(2-methoxy-3-pyridinyl)-1H-benzimidazole
CID 62874984
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 173497614) is N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide is CC/N=C(\C)C(CNC(=O)c1ccc2nc(-c3cc(-c4cccnc4OC)ccc3O)[nH]c2c1)=C(C)N.
What is the InChIKey of N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is AEFJDCXZHDGOLG-RVZNDAHPSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-5-30-17(3)22(16(2)29)15-32-27(36)19-8-10-23-24(14-19)34-26(33-23)21-13-18(9-11-25(21)35)20-7-6-12-31-28(20)37-4/h6-14,35H,5,15,29H2,1-4H3,(H,32,36)(H,33,34)/b22-16?,30-17+.
What are the key properties of N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide?
N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-2-(N-ethyl-C-methylcarbonimidoyl)but-2-enyl]-2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 173497614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).