N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride

C25H26ClN5O — CID 70255602

IUPACN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)NCc4ccccc4)cc(C)c3n2C)cc1
InChIInChI=1S/C25H25N5O.ClH/c1-16-12-20(25(31)28-15-18-6-4-3-5-7-18)14-21-23(16)30(2)22(29-21)13-17-8-10-19(11-9-17)24(26)27;/h3-12,14H,13,15H2,1-2H3,(H3,26,27)(H,28,31);1H
InChIKeyLPWPZZVOKNZEFM-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.11
Rot. Bonds6

About N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride

N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride (PubChem CID 70255602) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride
PubChem CID70255602
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)NCc4ccccc4)cc(C)c3n2C)cc1
InChIInChI=1S/C25H25N5O.ClH/c1-16-12-20(25(31)28-15-18-6-4-3-5-7-18)14-21-23(16)30(2)22(29-21)13-17-8-10-19(11-9-17)24(26)27;/h3-12,14H,13,15H2,1-2H3,(H3,26,27)(H,28,31);1H
InChIKeyLPWPZZVOKNZEFM-UHFFFAOYSA-N
XLogP4.11
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride (CID 70255602) is N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(C(=O)NCc4ccccc4)cc(C)c3n2C)cc1.
What is the InChIKey of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride?
The InChIKey is LPWPZZVOKNZEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O.ClH/c1-16-12-20(25(31)28-15-18-6-4-3-5-7-18)14-21-23(16)30(2)22(29-21)13-17-8-10-19(11-9-17)24(26)27;/h3-12,14H,13,15H2,1-2H3,(H3,26,27)(H,28,31);1H.
What are the key properties of N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride?
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride has a molecular weight of 447.97 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 70255602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).