3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid

C16H18N2O2 — CID 114485653

IUPAC3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1Cn1cnc2c1CCCC2
InChIInChI=1S/C16H18N2O2/c1-11-8-12(16(19)20)6-7-13(11)9-18-10-17-14-4-2-3-5-15(14)18/h6-8,10H,2-5,9H2,1H3,(H,19,20)
InChIKeyWXROWBKMVLNMNI-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.82
Rot. Bonds3

About 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid

3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid (PubChem CID 114485653) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid
PubChem CID114485653
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1Cn1cnc2c1CCCC2
InChIInChI=1S/C16H18N2O2/c1-11-8-12(16(19)20)6-7-13(11)9-18-10-17-14-4-2-3-5-15(14)18/h6-8,10H,2-5,9H2,1H3,(H,19,20)
InChIKeyWXROWBKMVLNMNI-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
CID 105062208
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-3-(trifluoromethyl)benzoic acid
CID 69312605
1-(azepan-1-yl)-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethanone
CID 115944318
4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485598
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid?
The IUPAC name of 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid (CID 114485653) is 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid is Cc1cc(C(=O)O)ccc1Cn1cnc2c1CCCC2.
What is the InChIKey of 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid?
The InChIKey is WXROWBKMVLNMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-8-12(16(19)20)6-7-13(11)9-18-10-17-14-4-2-3-5-15(14)18/h6-8,10H,2-5,9H2,1H3,(H,19,20).
What are the key properties of 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid?
3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 114485653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).