2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid

C17H21N3O3 — CID 75495508

IUPAC2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)C(NC(=O)C1CC1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N3O3/c1-3-9(2)14(20-16(21)10-8-11(10)17(22)23)15-18-12-6-4-5-7-13(12)19-15/h4-7,9-11,14H,3,8H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyATVGIRGKQLBYCX-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.49
Rot. Bonds6

About 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 75495508) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID75495508
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)C(NC(=O)C1CC1C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H21N3O3/c1-3-9(2)14(20-16(21)10-8-11(10)17(22)23)15-18-12-6-4-5-7-13(12)19-15/h4-7,9-11,14H,3,8H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyATVGIRGKQLBYCX-UHFFFAOYSA-N
XLogP2.49
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-oxoimidazolidine-4-carboxamide
CID 97095652
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 94494989
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(4-methoxyphenyl)acetamide
CID 124873697
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-(cyanomethylsulfanyl)acetamide
CID 94613958
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 94613930
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2,3-dichlorobenzamide
CID 55862922
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 146121702
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 75495508) is 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid is CCC(C)C(NC(=O)C1CC1C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ATVGIRGKQLBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-9(2)14(20-16(21)10-8-11(10)17(22)23)15-18-12-6-4-5-7-13(12)19-15/h4-7,9-11,14H,3,8H2,1-2H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 75495508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).