2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid

C20H23NO3 — CID 127039678

IUPAC2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C20H23NO3/c1-3-16(20(23)24)12-15-8-10-17(11-9-15)19(22)21-13-18-7-5-4-6-14(18)2/h4-11,16H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBPXISJBZFLMUBC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.58
Rot. Bonds7

About 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid

2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127039678) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127039678
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C20H23NO3/c1-3-16(20(23)24)12-15-8-10-17(11-9-15)19(22)21-13-18-7-5-4-6-14(18)2/h4-11,16H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBPXISJBZFLMUBC-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91637
4-methyl-N-(2-phenylethyl)benzamide
CID 723105
4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
3-[3-(5-Benzyl-2-carbamoyl-phenyl)phenyl]-2-methyl-propanoic acid
CID 129909859
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
2-[(4-Tert-butylphenyl)formamido]acetic acid
CID 703947
Benzoyl-L-phenylalanine
CID 97370
(1S,2S,5S)2-(4-Glutaridylbenzyl)-5-phenyl-1-cyclohexanol
CID 444394
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127039678) is 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(=O)NCc2ccccc2C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is BPXISJBZFLMUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-16(20(23)24)12-15-8-10-17(11-9-15)19(22)21-13-18-7-5-4-6-14(18)2/h4-11,16H,3,12-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127039678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).