3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid

C15H19N3O3 — CID 82769223

IUPAC3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2ccc(C(=O)O)cc2n1C(C)C(=O)NC
InChIInChI=1S/C15H19N3O3/c1-4-5-13-17-11-7-6-10(15(20)21)8-12(11)18(13)9(2)14(19)16-3/h6-9H,4-5H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyQVCCWWQHSIDTDW-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.99
Rot. Bonds5

About 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid

3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid (PubChem CID 82769223) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid
PubChem CID82769223
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2ccc(C(=O)O)cc2n1C(C)C(=O)NC
InChIInChI=1S/C15H19N3O3/c1-4-5-13-17-11-7-6-10(15(20)21)8-12(11)18(13)9(2)14(19)16-3/h6-9H,4-5H2,1-3H3,(H,16,19)(H,20,21)
InChIKeyQVCCWWQHSIDTDW-UHFFFAOYSA-N
XLogP1.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Brd4770
CID 72193870
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
5-Benzimidazolecarboxylic acid
CID 459456
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid
CID 49837869
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903

Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid (CID 82769223) is 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid is CCCc1nc2ccc(C(=O)O)cc2n1C(C)C(=O)NC.
What is the InChIKey of 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid?
The InChIKey is QVCCWWQHSIDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-5-13-17-11-7-6-10(15(20)21)8-12(11)18(13)9(2)14(19)16-3/h6-9H,4-5H2,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid?
3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82769223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).