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

C21H25N3O3 — CID 109041473

IUPACmethyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)16-4-6-18(7-5-16)23-20(25)12-13-22-17-8-10-19(11-9-17)24-14-2-3-15-24/h4-11,22H,2-3,12-15H2,1H3,(H,23,25)
InChIKeyYVUHJOAXILSLGQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds7

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

methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate (PubChem CID 109041473) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
PubChem CID109041473
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)16-4-6-18(7-5-16)23-20(25)12-13-22-17-8-10-19(11-9-17)24-14-2-3-15-24/h4-11,22H,2-3,12-15H2,1H3,(H,23,25)
InChIKeyYVUHJOAXILSLGQ-UHFFFAOYSA-N
XLogP3.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
methyl 4-[3-(4-pyrrolidin-1-ylphenyl)propanoylamino]benzoate
CID 110650646
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
N-(4-fluorophenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109037669
methyl 4-[[2-(4-piperidin-1-ylphenyl)acetyl]amino]benzoate
CID 110409606
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
3-(4-piperidin-1-ylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040218
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate (CID 109041473) is methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCNc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate?
The InChIKey is YVUHJOAXILSLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)16-4-6-18(7-5-16)23-20(25)12-13-22-17-8-10-19(11-9-17)24-14-2-3-15-24/h4-11,22H,2-3,12-15H2,1H3,(H,23,25).
What are the key properties of methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate?
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate is sourced from PubChem (CID 109041473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).