methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate

C20H23N3O3 — CID 51110852

IUPACmethyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)15-5-4-6-17(13-15)21-14-19(24)22-16-7-9-18(10-8-16)23-11-2-3-12-23/h4-10,13,21H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKeyAUKYUDHSYFLQFU-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.12
Rot. Bonds6

About methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate

methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate (PubChem CID 51110852) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
PubChem CID51110852
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)15-5-4-6-17(13-15)21-14-19(24)22-16-7-9-18(10-8-16)23-11-2-3-12-23/h4-10,13,21H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKeyAUKYUDHSYFLQFU-UHFFFAOYSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.12
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-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[3-oxo-3-(4-pyrrolidin-1-ylanilino)propyl]amino]benzoate
CID 109041429
2-(3-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 109009928
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
2-(3,4-dimethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109009591
methyl 3-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041431
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
N-(4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 37475260
methyl 3-[[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]amino]benzoate
CID 30766141
methyl 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]amino]benzoate
CID 109010179
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
N-(3-chlorophenyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109008455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate (CID 51110852) is methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)Nc2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
The InChIKey is AUKYUDHSYFLQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)15-5-4-6-17(13-15)21-14-19(24)22-16-7-9-18(10-8-16)23-11-2-3-12-23/h4-10,13,21H,2-3,11-12,14H2,1H3,(H,22,24).
What are the key properties of methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate is sourced from PubChem (CID 51110852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).