N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide

C13H17N3O — CID 110700889

IUPACN-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1cccc2[nH]cnc12
InChIInChI=1S/C13H17N3O/c1-9(2)6-7-14-13(17)10-4-3-5-11-12(10)16-8-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRSMSOCDKFZIAOV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.34
Rot. Bonds4

About N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide

N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide (PubChem CID 110700889) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
PubChem CID110700889
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(3-methylbutyl)-1H-benzimidazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1cccc2[nH]cnc12
InChIInChI=1S/C13H17N3O/c1-9(2)6-7-14-13(17)10-4-3-5-11-12(10)16-8-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyRSMSOCDKFZIAOV-UHFFFAOYSA-N
XLogP2.34
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-aminobutan-2-yl)-1H-benzimidazole-4-carboxamide
CID 91470485
N-[2-(3-methoxyphenyl)ethyl]-1H-benzimidazole-4-carboxamide
CID 110700851
N-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide
CID 90962785
N-[(4-methylsulfonylphenyl)methyl]-1H-benzimidazole-4-carboxamide
CID 141151622
1H-benzimidazole-4-carboxylic acid
CID 2771758
2-hydrazinyl-N-(3-methylbutyl)benzamide
CID 62238189
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
N-(oxolan-2-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 110700823
N-(1,3-benzothiazol-2-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 141151618
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
N-(2-ethoxyphenyl)-1H-benzimidazole-4-carboxamide
CID 110700925
N-[4-(dimethylamino)phenyl]-1H-benzimidazole-4-carboxamide
CID 110700946

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide (CID 110700889) is N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide is CC(C)CCNC(=O)c1cccc2[nH]cnc12.
What is the InChIKey of N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is RSMSOCDKFZIAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)6-7-14-13(17)10-4-3-5-11-12(10)16-8-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide?
N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 231.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 110700889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).