2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C27H26N2O3 — CID 163735487

IUPAC2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1cc(-c2ccccc2C)ccc1Nc1ccc(NC(=O)C2=C(C(=O)O)CCC2)cc1
InChIInChI=1S/C27H26N2O3/c1-17-6-3-4-7-22(17)19-10-15-25(18(2)16-19)28-20-11-13-21(14-12-20)29-26(30)23-8-5-9-24(23)27(31)32/h3-4,6-7,10-16,28H,5,8-9H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyLDFJQRMLFBDWNK-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.22
Rot. Bonds6

About 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 163735487) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID163735487
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCc1cc(-c2ccccc2C)ccc1Nc1ccc(NC(=O)C2=C(C(=O)O)CCC2)cc1
InChIInChI=1S/C27H26N2O3/c1-17-6-3-4-7-22(17)19-10-15-25(18(2)16-19)28-20-11-13-21(14-12-20)29-26(30)23-8-5-9-24(23)27(31)32/h3-4,6-7,10-16,28H,5,8-9H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyLDFJQRMLFBDWNK-UHFFFAOYSA-N
XLogP6.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-N-[2-methyl-4-(2-methylphenyl)phenyl]aniline
CID 164898383
2-(phenylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812906
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125
1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155134336
2-[[4-(4-methoxyanilino)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084788
2-[[4-(2-phenylethenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 68838847
2-methyl-N-[4-(2-methylphenyl)phenyl]aniline
CID 144650096
2-[(2-methoxy-4-phenylphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 21084767
2-[[4-(2-fluoro-5-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 137436494
methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155133995
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882
4-(2-methylphenyl)-2-N-phenylbenzene-1,2-diamine
CID 118429250

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 163735487) is 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is Cc1cc(-c2ccccc2C)ccc1Nc1ccc(NC(=O)C2=C(C(=O)O)CCC2)cc1.
What is the InChIKey of 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is LDFJQRMLFBDWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-17-6-3-4-7-22(17)19-10-15-25(18(2)16-19)28-20-11-13-21(14-12-20)29-26(30)23-8-5-9-24(23)27(31)32/h3-4,6-7,10-16,28H,5,8-9H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 163735487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).