N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide

C21H23N7O — CID 70082194

IUPACN-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(C(=O)NCCCC)cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C21H23N7O/c1-2-3-9-24-21(29)13-5-4-6-15-19(13)28-18(26-15)11-17-25-14-8-7-12(20(22)23)10-16(14)27-17/h4-8,10H,2-3,9,11H2,1H3,(H3,22,23)(H,24,29)(H,25,27)(H,26,28)
InChIKeyLOJNMCXRJWAPFF-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.84
Rot. Bonds7

About N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide

N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide (PubChem CID 70082194) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide
PubChem CID70082194
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC NameN-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4c(C(=O)NCCCC)cccc4[nH]3)[nH]c2c1
InChIInChI=1S/C21H23N7O/c1-2-3-9-24-21(29)13-5-4-6-15-19(13)28-18(26-15)11-17-25-14-8-7-12(20(22)23)10-16(14)27-17/h4-8,10H,2-3,9,11H2,1H3,(H3,22,23)(H,24,29)(H,25,27)(H,26,28)
InChIKeyLOJNMCXRJWAPFF-UHFFFAOYSA-N
XLogP2.84
TPSA136.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54377706
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54359596
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide
CID 20649511
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 22125539
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide (CID 70082194) is N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4c(C(=O)NCCCC)cccc4[nH]3)[nH]c2c1.
What is the InChIKey of N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is LOJNMCXRJWAPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-2-3-9-24-21(29)13-5-4-6-15-19(13)28-18(26-15)11-17-25-14-8-7-12(20(22)23)10-16(14)27-17/h4-8,10H,2-3,9,11H2,1H3,(H3,22,23)(H,24,29)(H,25,27)(H,26,28).
What are the key properties of N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide?
N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 70082194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).