N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide

C12H16N4O — CID 63731791

IUPACN-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
SMILESCCC(N)CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H16N4O/c1-2-9(13)6-14-12(17)8-3-4-10-11(5-8)16-7-15-10/h3-5,7,9H,2,6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyCNSMBWZNUFUWOT-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.03
Rot. Bonds4

About N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide

N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide (PubChem CID 63731791) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
PubChem CID63731791
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
SMILESCCC(N)CNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H16N4O/c1-2-9(13)6-14-12(17)8-3-4-10-11(5-8)16-7-15-10/h3-5,7,9H,2,6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyCNSMBWZNUFUWOT-UHFFFAOYSA-N
XLogP1.03
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
CID 170637256
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
CID 115664865
N-(1-aminohexan-2-yl)-3H-benzimidazole-5-carboxamide
CID 80698335
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-[2-(diaminomethylideneamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 151125150
N-(4-aminobutyl)-3H-benzimidazole-5-carboxamide;hydrochloride
CID 162475318
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide (CID 63731791) is N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide is CCC(N)CNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is CNSMBWZNUFUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-9(13)6-14-12(17)8-3-4-10-11(5-8)16-7-15-10/h3-5,7,9H,2,6,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide?
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 232.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 63731791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).