2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride

C23H23ClN6O — CID 23302227

IUPAC2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)N(C)c4cccnc4)ccc3n2C)cc1
InChIInChI=1S/C23H22N6O.ClH/c1-28(18-4-3-11-26-14-18)23(30)17-9-10-20-19(13-17)27-21(29(20)2)12-15-5-7-16(8-6-15)22(24)25;/h3-11,13-14H,12H2,1-2H3,(H3,24,25);1H
InChIKeyZMUQUNRFUGXLHQ-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.54
Rot. Bonds5

About 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride

2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride (PubChem CID 23302227) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
PubChem CID23302227
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)N(C)c4cccnc4)ccc3n2C)cc1
InChIInChI=1S/C23H22N6O.ClH/c1-28(18-4-3-11-26-14-18)23(30)17-9-10-20-19(13-17)27-21(29(20)2)12-15-5-7-16(8-6-15)22(24)25;/h3-11,13-14H,12H2,1-2H3,(H3,24,25);1H
InChIKeyZMUQUNRFUGXLHQ-UHFFFAOYSA-N
XLogP3.54
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-methyl-5-(pyridin-3-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 10873499
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
CID 141031470
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
CID 90878994
N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
CID 141017050
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302881
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
CID 18674402
4-[[1-methyl-5-(naphthalen-2-ylsulfonylamino)benzimidazol-2-yl]methyl]benzenecarboximidamide
CID 11113432

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride (CID 23302227) is 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)N(C)c4cccnc4)ccc3n2C)cc1.
What is the InChIKey of 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride?
The InChIKey is ZMUQUNRFUGXLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O.ClH/c1-28(18-4-3-11-26-14-18)23(30)17-9-10-20-19(13-17)27-21(29(20)2)12-15-5-7-16(8-6-15)22(24)25;/h3-11,13-14H,12H2,1-2H3,(H3,24,25);1H.
What are the key properties of 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride?
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride has a molecular weight of 434.93 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 23302227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).