N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride

C12H17ClN4O — CID 162475318

IUPACN-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.NCCCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H16N4O.ClH/c13-5-1-2-6-14-12(17)9-3-4-10-11(7-9)16-8-15-10;/h3-4,7-8H,1-2,5-6,13H2,(H,14,17)(H,15,16);1H
InChIKeyLYLREUBRJPOUDA-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.45
Rot. Bonds5

About N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride

N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride (PubChem CID 162475318) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
PubChem CID162475318
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC NameN-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.NCCCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H16N4O.ClH/c13-5-1-2-6-14-12(17)9-3-4-10-11(7-9)16-8-15-10;/h3-4,7-8H,1-2,5-6,13H2,(H,14,17)(H,15,16);1H
InChIKeyLYLREUBRJPOUDA-UHFFFAOYSA-N
XLogP1.45
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 60670634
N-[2-[(2,3,4-trifluorobenzoyl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542173
N-[2-(2-hydroxyethoxy)ethyl]-3H-benzimidazole-5-carboxamide;hydrochloride
CID 121379529
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
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CID 162475309

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride (CID 162475318) is N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride is Cl.NCCCCNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is LYLREUBRJPOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.ClH/c13-5-1-2-6-14-12(17)9-3-4-10-11(7-9)16-8-15-10;/h3-4,7-8H,1-2,5-6,13H2,(H,14,17)(H,15,16);1H.
What are the key properties of N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride?
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 268.75 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 162475318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).