1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide

C23H29ClN2O2 — CID 134798516

IUPAC1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
SMILESCOCCCNC(=O)C1CCCN1Cc1cccc(-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C23H29ClN2O2/c1-17-9-10-20(15-21(17)24)19-7-3-6-18(14-19)16-26-12-4-8-22(26)23(27)25-11-5-13-28-2/h3,6-7,9-10,14-15,22H,4-5,8,11-13,16H2,1-2H3,(H,25,27)
InChIKeyJLUOEAPXUPDLMM-UHFFFAOYSA-N
MW400.95 g/mol
LogP4.43
Rot. Bonds8

About 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide

1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide (PubChem CID 134798516) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
PubChem CID134798516
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
SMILESCOCCCNC(=O)C1CCCN1Cc1cccc(-c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C23H29ClN2O2/c1-17-9-10-20(15-21(17)24)19-7-3-6-18(14-19)16-26-12-4-8-22(26)23(27)25-11-5-13-28-2/h3,6-7,9-10,14-15,22H,4-5,8,11-13,16H2,1-2H3,(H,25,27)
InChIKeyJLUOEAPXUPDLMM-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25011732
1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-3-carboxylic acid 2,5-dichloro-benzylamide
CID 448675
m-Chlorobenzylamide, 2
CID 44237081
(S)-1-[(R)-2-Cyclohexyl-2-(diethylcarbamoylmethyl-amino)-acetyl]-pyrrolidine-2-carboxylic acid 2,5-dichloro-benzylamide
CID 10744643
m-Chlorobenzylamide, 7
CID 44237086
D-Phenylalanyl-N-(2,5-Dichlorobenzyl)-L-Prolinamide
CID 71449446
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
(S)-1-[(S)-3-Cyclohexyl-3-(diethylcarbamoylmethyl-amino)-propionyl]-pyrrolidine-2-carboxylic acid 2,5-dichloro-benzylamide
CID 44326592
(S)-1-(2-Amino-2-cyclohexyl-acetyl)-pyrrolidine-2-carboxylic acid 2,5-dichloro-benzylamide
CID 10669349
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44344125
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-(2-amino-ethyl)-5-chloro-benzylamide
CID 44344185
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide (CID 134798516) is 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide is COCCCNC(=O)C1CCCN1Cc1cccc(-c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is JLUOEAPXUPDLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-17-9-10-20(15-21(17)24)19-7-3-6-18(14-19)16-26-12-4-8-22(26)23(27)25-11-5-13-28-2/h3,6-7,9-10,14-15,22H,4-5,8,11-13,16H2,1-2H3,(H,25,27).
What are the key properties of 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide?
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 400.95 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134798516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).