2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid

C16H18N2O2 — CID 115066146

IUPAC2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
SMILESCc1cccc(Cc2nc3c([nH]2)CC(C(=O)O)CC3)c1
InChIInChI=1S/C16H18N2O2/c1-10-3-2-4-11(7-10)8-15-17-13-6-5-12(16(19)20)9-14(13)18-15/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyGWOAUGSXUWEDFR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.50
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid

2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid (PubChem CID 115066146) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
PubChem CID115066146
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
SMILESCc1cccc(Cc2nc3c([nH]2)CC(C(=O)O)CC3)c1
InChIInChI=1S/C16H18N2O2/c1-10-3-2-4-11(7-10)8-15-17-13-6-5-12(16(19)20)9-14(13)18-15/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyGWOAUGSXUWEDFR-UHFFFAOYSA-N
XLogP2.50
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-amine
CID 115003886
2-[(2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
CID 115066197
3-[(6-amino-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]phenol
CID 115066165
5-[(3-methylphenyl)methyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23341007
(2-benzyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanamine
CID 82387272
2-(3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82134562
2-[5-methyl-2-[(3-methylphenyl)methyl]-1H-imidazol-4-yl]acetic acid
CID 82294163
2-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136924665
N-[(3-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640514
6-[(2R)-2-hydroxybutyl]-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619248
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066575
6-(2-hydroxypropyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135473884

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid (CID 115066146) is 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid is Cc1cccc(Cc2nc3c([nH]2)CC(C(=O)O)CC3)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
The InChIKey is GWOAUGSXUWEDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-3-2-4-11(7-10)8-15-17-13-6-5-12(16(19)20)9-14(13)18-15/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid?
2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 115066146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).