1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid

C14H18N2O4 — CID 65313317

IUPAC1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1C(CO)CO
InChIInChI=1S/C14H18N2O4/c1-2-3-13-15-11-6-9(14(19)20)4-5-12(11)16(13)10(7-17)8-18/h4-6,10,17-18H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyKKKDRUYAWLKTQT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.21
Rot. Bonds6

About 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid

1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid (PubChem CID 65313317) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
PubChem CID65313317
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1C(CO)CO
InChIInChI=1S/C14H18N2O4/c1-2-3-13-15-11-6-9(14(19)20)4-5-12(11)16(13)10(7-17)8-18/h4-6,10,17-18H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyKKKDRUYAWLKTQT-UHFFFAOYSA-N
XLogP1.21
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 83187971
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
2-ethyl-1-(4-hydroxy-1-methoxybutan-2-yl)benzimidazole-5-carboxylic acid
CID 106162400
1-(2-acetamidoethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 43552983
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
3-[1-(methylamino)-1-oxopropan-2-yl]-2-propylbenzimidazole-5-carboxylic acid
CID 82769223
2-propyl-1-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63823909
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 82790362
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid (CID 65313317) is 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid is CCCc1nc2cc(C(=O)O)ccc2n1C(CO)CO.
What is the InChIKey of 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
The InChIKey is KKKDRUYAWLKTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-3-13-15-11-6-9(14(19)20)4-5-12(11)16(13)10(7-17)8-18/h4-6,10,17-18H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid?
1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 65313317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).