2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid

C15H18N2O3 — CID 115065767

IUPAC2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
SMILESCOc1ccc(C2=NC3CCC(C(=O)O)CC3N2)cc1
InChIInChI=1S/C15H18N2O3/c1-20-11-5-2-9(3-6-11)14-16-12-7-4-10(15(18)19)8-13(12)17-14/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyKFKBHOWBFKBIOV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.67
Rot. Bonds3

About 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid

2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid (PubChem CID 115065767) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
PubChem CID115065767
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
SMILESCOc1ccc(C2=NC3CCC(C(=O)O)CC3N2)cc1
InChIInChI=1S/C15H18N2O3/c1-20-11-5-2-9(3-6-11)14-16-12-7-4-10(15(18)19)8-13(12)17-14/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyKFKBHOWBFKBIOV-UHFFFAOYSA-N
XLogP1.67
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid
CID 115065706
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylic acid
CID 103552019
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
CID 115065977
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
methane;5-(4-methoxyphenyl)piperidine-3-carboxylic acid
CID 159331241
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065953
3-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042624
cis-(1R,3S)-3-[(4-methoxyphenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106324061
4-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 60810220
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134924
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid (CID 115065767) is 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid is COc1ccc(C2=NC3CCC(C(=O)O)CC3N2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is KFKBHOWBFKBIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-11-5-2-9(3-6-11)14-16-12-7-4-10(15(18)19)8-13(12)17-14/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid?
2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 115065767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).