methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate

C21H24N2O3 — CID 110650646

IUPACmethyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)17-7-9-18(10-8-17)22-20(24)13-6-16-4-11-19(12-5-16)23-14-2-3-15-23/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,22,24)
InChIKeyQMWSCZJWFHXGBD-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate

methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate (PubChem CID 110650646) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate
PubChem CID110650646
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O3/c1-26-21(25)17-7-9-18(10-8-17)22-20(24)13-6-16-4-11-19(12-5-16)23-14-2-3-15-23/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,22,24)
InChIKeyQMWSCZJWFHXGBD-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(4-piperidin-1-ylphenyl)acetyl]amino]benzoate
CID 110409606
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
3-(3,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 26689927
3-[4-(methylsulfamoyl)phenyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 46521495
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
N-(4-acetylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409479
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845504
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110615118
3-(4-methoxyphenyl)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 17148804
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate (CID 110650646) is methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate?
The InChIKey is QMWSCZJWFHXGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-21(25)17-7-9-18(10-8-17)22-20(24)13-6-16-4-11-19(12-5-16)23-14-2-3-15-23/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,22,24).
What are the key properties of methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate?
methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate has a molecular weight of 352.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate is sourced from PubChem (CID 110650646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).