methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate

C26H26ClN3O3 — CID 155133995

IUPACmethyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Nc1ccc(Nc2ccc(-c3ccccc3C)cc2Cl)cc1
InChIInChI=1S/C26H26ClN3O3/c1-17-6-3-4-7-21(17)18-9-14-23(22(27)16-18)28-19-10-12-20(13-11-19)29-26(32)30-15-5-8-24(30)25(31)33-2/h3-4,6-7,9-14,16,24,28H,5,8,15H2,1-2H3,(H,29,32)
InChIKeySWJSOTGFNSCMQQ-UHFFFAOYSA-N
MW463.97 g/mol
LogP6.23
Rot. Bonds5

About methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate

methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 155133995) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID155133995
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Namemethyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)Nc1ccc(Nc2ccc(-c3ccccc3C)cc2Cl)cc1
InChIInChI=1S/C26H26ClN3O3/c1-17-6-3-4-7-21(17)18-9-14-23(22(27)16-18)28-19-10-12-20(13-11-19)29-26(32)30-15-5-8-24(30)25(31)33-2/h3-4,6-7,9-14,16,24,28H,5,8,15H2,1-2H3,(H,29,32)
InChIKeySWJSOTGFNSCMQQ-UHFFFAOYSA-N
XLogP6.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 155134336
methyl (2R)-1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536142
methyl 1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylate
CID 78915612
2-N-methyl-1-N-[3-(2-methylphenyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 72875533
(2S)-2-(hydroxymethyl)-N-[4-(2-methylphenyl)phenyl]piperidine-1-carboxamide
CID 125168729
methyl 1-[[3-(1-hydroxyethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylate
CID 61348221
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 21025982
methyl (2R)-1-[(3-methoxyphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536153
2-[[4-[2-methyl-4-(2-methylphenyl)anilino]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 163735487
2-N-(2,3-dimethylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792294
(2R)-1-N-phenyl-2-N-(2-phenylphenyl)pyrrolidine-1,2-dicarboxamide
CID 51687470
methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate
CID 112809208

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate (CID 155133995) is methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)Nc1ccc(Nc2ccc(-c3ccccc3C)cc2Cl)cc1.
What is the InChIKey of methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is SWJSOTGFNSCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-17-6-3-4-7-21(17)18-9-14-23(22(27)16-18)28-19-10-12-20(13-11-19)29-26(32)30-15-5-8-24(30)25(31)33-2/h3-4,6-7,9-14,16,24,28H,5,8,15H2,1-2H3,(H,29,32).
What are the key properties of methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate?
methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 463.97 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-chloro-4-(2-methylphenyl)anilino]phenyl]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155133995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).