2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid

C56H72N8O12 — CID 157068357

IUPAC2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21
InChIInChI=1S/4C14H18N2O3/c4*1-9(2)5-6-16-12-4-3-10(14(18)19)7-11(12)15-13(16)8-17/h4*3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyACDGRGLAORXKRN-UHFFFAOYSA-N
MW1049.24 g/mol
LogP9.09
Rot. Bonds20

About 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid

2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 157068357) has the molecular formula C56H72N8O12 and a molecular weight of 1049.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid
PubChem CID157068357
Molecular FormulaC56H72N8O12
Molecular Weight1049.24 g/mol
Exact Mass1048.53
IUPAC Name2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21
InChIInChI=1S/4C14H18N2O3/c4*1-9(2)5-6-16-12-4-3-10(14(18)19)7-11(12)15-13(16)8-17/h4*3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyACDGRGLAORXKRN-UHFFFAOYSA-N
XLogP9.09
TPSA301.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.24
LogP ≤ 59.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Related Compounds

2-(9-Ethyl-6-methylcarbazol-3-yl)-1-(2-methoxyethyl)-4-methylbenzimidazole-5-carboxylic acid
CID 90202558
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
2-(9-Ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 74762651
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
1-(Cyclopropylmethyl)-2-[9-(2-methoxyethyl)carbazol-3-yl]benzimidazole-5-carboxylic acid
CID 76281455
1-(Cyclopropylmethyl)-2-[9-(cyclopropylmethyl)carbazol-3-yl]benzimidazole-5-carboxylic acid
CID 76282475
1-(Cyclopropylmethyl)-2-(9-methyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76282476
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
2-(9-Ethyl-9H-carbazol-3-y1)-1-methyl-1 H-benzimidazole-5-carboxylic acid
CID 76283951
1-(cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76284214
2-(9-Ethyl-9H-carbazol-3-yl)-1-(3-methoxypropyl)-1H-benzimidazole-5-carboxylic acid
CID 76284215

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid (CID 157068357) is 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid is CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.CC(C)CCn1c(CO)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is ACDGRGLAORXKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H18N2O3/c4*1-9(2)5-6-16-12-4-3-10(14(18)19)7-11(12)15-13(16)8-17/h4*3-4,7,9,17H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid?
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 1049.24 g/mol, XLogP of 9.09, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157068357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).