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

C20H23N3O3 — CID 55434513

IUPACmethyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)17-6-2-3-7-18(17)21-14-19(24)22-15-8-10-16(11-9-15)23-12-4-5-13-23/h2-3,6-11,21H,4-5,12-14H2,1H3,(H,22,24)
InChIKeyQARVIZZCLZLWSI-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.12
Rot. Bonds6

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

methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate (PubChem CID 55434513) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
PubChem CID55434513
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCC(=O)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H23N3O3/c1-26-20(25)17-6-2-3-7-18(17)21-14-19(24)22-15-8-10-16(11-9-15)23-12-4-5-13-23/h2-3,6-11,21H,4-5,12-14H2,1H3,(H,22,24)
InChIKeyQARVIZZCLZLWSI-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'}

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Related Compounds

methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
2-(2-ethylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 37480616
2-(2-propan-2-yloxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109009287
methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041344
2-(2-acetylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 18078616
methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041342
methyl 3-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 51110852
2-(2,3-dichloroanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109010505
2-(2-morpholin-4-ylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 109010529
methyl 2-[[2-(2,6-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 109010077
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
3-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109039433

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate (CID 55434513) is methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate is COC(=O)c1ccccc1NCC(=O)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
The InChIKey is QARVIZZCLZLWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-26-20(25)17-6-2-3-7-18(17)21-14-19(24)22-15-8-10-16(11-9-15)23-12-4-5-13-23/h2-3,6-11,21H,4-5,12-14H2,1H3,(H,22,24).
What are the key properties of methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate?
methyl 2-[[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 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate is sourced from PubChem (CID 55434513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).