N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide

C25H26N6O — CID 141017050

IUPACN-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(CN(C)C(=O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C25H26N6O/c1-30(25(32)19-6-4-3-5-7-19)16-17-8-13-22-21(14-17)29-23(31(22)2)15-28-20-11-9-18(10-12-20)24(26)27/h3-14,28H,15-16H2,1-2H3,(H3,26,27)
InChIKeyLWAVZJUMCDELSL-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.74
Rot. Bonds7

About N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide

N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide (PubChem CID 141017050) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
PubChem CID141017050
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC NameN-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(CN(C)C(=O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C25H26N6O/c1-30(25(32)19-6-4-3-5-7-19)16-17-8-13-22-21(14-17)29-23(31(22)2)15-28-20-11-9-18(10-12-20)24(26)27/h3-14,28H,15-16H2,1-2H3,(H3,26,27)
InChIKeyLWAVZJUMCDELSL-UHFFFAOYSA-N
XLogP3.74
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid
CID 21193921
2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid
CID 70107870
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 90179990
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate
CID 137497501
3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]-methylamino]-3-oxopropanoic acid;dihydrochloride
CID 21193908
2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-3-[ethyl(methyl)amino]-2-methyl-3-oxopropyl]amino]-3-oxopentanoic acid
CID 21193783
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide?
The IUPAC name of N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide (CID 141017050) is N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide?
The canonical SMILES for N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide is [H]/N=C(\N)c1ccc(NCc2nc3cc(CN(C)C(=O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide?
The InChIKey is LWAVZJUMCDELSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-30(25(32)19-6-4-3-5-7-19)16-17-8-13-22-21(14-17)29-23(31(22)2)15-28-20-11-9-18(10-12-20)24(26)27/h3-14,28H,15-16H2,1-2H3,(H3,26,27).
What are the key properties of N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide?
N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide has a molecular weight of 426.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 141017050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).