1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

C25H24ClN3O3 — CID 155134336

IUPAC1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1-c1ccc(Nc2ccc(NC(=O)N3CCCC3C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C25H24ClN3O3/c1-16-5-2-3-6-20(16)17-8-13-22(21(26)15-17)27-18-9-11-19(12-10-18)28-25(32)29-14-4-7-23(29)24(30)31/h2-3,5-6,8-13,15,23,27H,4,7,14H2,1H3,(H,28,32)(H,30,31)
InChIKeyGMMZRHNXMSGWMB-UHFFFAOYSA-N
MW449.94 g/mol
LogP6.14
Rot. Bonds5

About 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 155134336) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID155134336
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1-c1ccc(Nc2ccc(NC(=O)N3CCCC3C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C25H24ClN3O3/c1-16-5-2-3-6-20(16)17-8-13-22(21(26)15-17)27-18-9-11-19(12-10-18)28-25(32)29-14-4-7-23(29)24(30)31/h2-3,5-6,8-13,15,23,27H,4,7,14H2,1H3,(H,28,32)(H,30,31)
InChIKeyGMMZRHNXMSGWMB-UHFFFAOYSA-N
XLogP6.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 155133995
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
2-N-methyl-1-N-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 72875533
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627
(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114257751
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-[(5-chloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459957
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
(2R)-1-[(4-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149678
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 155134336) is 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1-c1ccc(Nc2ccc(NC(=O)N3CCCC3C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GMMZRHNXMSGWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-16-5-2-3-6-20(16)17-8-13-22(21(26)15-17)27-18-9-11-19(12-10-18)28-25(32)29-14-4-7-23(29)24(30)31/h2-3,5-6,8-13,15,23,27H,4,7,14H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 449.94 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155134336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).