N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide

C22H27N7O — CID 18674374

IUPACN-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
SMILES[H]/N=C(\N)CCN(C)C(=O)c1ccc2c(c1)nc(CCc1ccc(/C(N)=N/[H])cc1)n2C
InChIInChI=1S/C22H27N7O/c1-28(12-11-19(23)24)22(30)16-8-9-18-17(13-16)27-20(29(18)2)10-5-14-3-6-15(7-4-14)21(25)26/h3-4,6-9,13H,5,10-12H2,1-2H3,(H3,23,24)(H3,25,26)
InChIKeyJUNIQFVQPCCNNH-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.04
Rot. Bonds8

About N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide

N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide (PubChem CID 18674374) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
PubChem CID18674374
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
SMILES[H]/N=C(\N)CCN(C)C(=O)c1ccc2c(c1)nc(CCc1ccc(/C(N)=N/[H])cc1)n2C
InChIInChI=1S/C22H27N7O/c1-28(12-11-19(23)24)22(30)16-8-9-18-17(13-16)27-20(29(18)2)10-5-14-3-6-15(7-4-14)21(25)26/h3-4,6-9,13H,5,10-12H2,1-2H3,(H3,23,24)(H3,25,26)
InChIKeyJUNIQFVQPCCNNH-UHFFFAOYSA-N
XLogP2.04
TPSA137.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.04
H-Bond Donors ≤ 54
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

N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
CID 141031470
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
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-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide (CID 18674374) is N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide is [H]/N=C(\N)CCN(C)C(=O)c1ccc2c(c1)nc(CCc1ccc(/C(N)=N/[H])cc1)n2C.
What is the InChIKey of N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide?
The InChIKey is JUNIQFVQPCCNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-28(12-11-19(23)24)22(30)16-8-9-18-17(13-16)27-20(29(18)2)10-5-14-3-6-15(7-4-14)21(25)26/h3-4,6-9,13H,5,10-12H2,1-2H3,(H3,23,24)(H3,25,26).
What are the key properties of N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide?
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18674374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).