methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate

C21H25N3O3 — CID 109041429

IUPACmethyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)16-5-4-6-18(15-16)22-12-11-20(25)23-17-7-9-19(10-8-17)24-13-2-3-14-24/h4-10,15,22H,2-3,11-14H2,1H3,(H,23,25)
InChIKeyAVQKSTYARAHCDB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds7

About methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate

methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate (PubChem CID 109041429) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
PubChem CID109041429
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)16-5-4-6-18(15-16)22-12-11-20(25)23-17-7-9-19(10-8-17)24-13-2-3-14-24/h4-10,15,22H,2-3,11-14H2,1H3,(H,23,25)
InChIKeyAVQKSTYARAHCDB-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'}

Analyze methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041431
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 3-[3-[4-(4-methylpiperazin-1-yl)anilino]propanoylamino]benzoate
CID 109041389
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
3-(3-methylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109034292
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
3-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041751
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
3-(3-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109041774
methyl 3-[[3-(4-cyanoanilino)-3-oxopropyl]amino]benzoate
CID 109041463

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate (CID 109041429) is methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate?
The InChIKey is AVQKSTYARAHCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)16-5-4-6-18(15-16)22-12-11-20(25)23-17-7-9-19(10-8-17)24-13-2-3-14-24/h4-10,15,22H,2-3,11-14H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate?
methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]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 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate is sourced from PubChem (CID 109041429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).