2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid

C18H19N5O2 — CID 141031470

IUPAC2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)O)ccc3n2C)cc1
InChIInChI=1S/C18H19N5O2/c1-22(13-6-3-11(4-7-13)17(19)20)10-16-21-14-9-12(18(24)25)5-8-15(14)23(16)2/h3-9H,10H2,1-2H3,(H3,19,20)(H,24,25)
InChIKeyNWCDGVSZAUXEEX-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.19
Rot. Bonds5

About 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid

2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 141031470) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID141031470
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)O)ccc3n2C)cc1
InChIInChI=1S/C18H19N5O2/c1-22(13-6-3-11(4-7-13)17(19)20)10-16-21-14-9-12(18(24)25)5-8-15(14)23(16)2/h3-9H,10H2,1-2H3,(H3,19,20)(H,24,25)
InChIKeyNWCDGVSZAUXEEX-UHFFFAOYSA-N
XLogP2.19
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.19
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

ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
CID 141017050
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride
CID 70099761
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid (CID 141031470) is 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid is [H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)O)ccc3n2C)cc1.
What is the InChIKey of 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is NWCDGVSZAUXEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-22(13-6-3-11(4-7-13)17(19)20)10-16-21-14-9-12(18(24)25)5-8-15(14)23(16)2/h3-9H,10H2,1-2H3,(H3,19,20)(H,24,25).
What are the key properties of 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid?
2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 141031470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).