2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone

C14H19N3O2 — CID 104613107

IUPAC2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone
SMILESCC(=O)c1cc(NCC(=O)N2CCCC2)ccc1N
InChIInChI=1S/C14H19N3O2/c1-10(18)12-8-11(4-5-13(12)15)16-9-14(19)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9,15H2,1H3
InChIKeyIOVAYRPEBORWKV-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.51
Rot. Bonds4

About 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone

2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 104613107) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone
PubChem CID104613107
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone
SMILESCC(=O)c1cc(NCC(=O)N2CCCC2)ccc1N
InChIInChI=1S/C14H19N3O2/c1-10(18)12-8-11(4-5-13(12)15)16-9-14(19)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9,15H2,1H3
InChIKeyIOVAYRPEBORWKV-UHFFFAOYSA-N
XLogP1.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone 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

2-(3,4-diaminoanilino)-1-piperidin-1-ylethanone
CID 106751115
2-fluoro-5-[(2-oxo-2-piperidin-1-ylethyl)amino]benzamide
CID 47063963
1-[2-amino-5-(2-methylpropylamino)phenyl]ethanone
CID 104612186
2-(3-acetyl-4-aminoanilino)-N,N-diethylacetamide
CID 104613106
2-(2,3-dihydro-1H-inden-5-ylamino)-1-pyrrolidin-1-ylethanone
CID 28578084
2-[(2-amino-4-pyridinyl)amino]-1-piperidin-1-ylethanone
CID 113406477
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
1-[2-amino-5-[3-(2-methylpiperidin-1-yl)propylamino]phenyl]ethanone
CID 104612210
2-(4-ethylanilino)-1-piperidin-1-ylethanone
CID 28583235
1-[2-amino-5-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182377
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
2-(2-amino-5-methoxyanilino)-1-pyrrolidin-1-ylethanone
CID 113405856

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone (CID 104613107) is 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone is CC(=O)c1cc(NCC(=O)N2CCCC2)ccc1N.
What is the InChIKey of 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is IOVAYRPEBORWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(18)12-8-11(4-5-13(12)15)16-9-14(19)17-6-2-3-7-17/h4-5,8,16H,2-3,6-7,9,15H2,1H3.
What are the key properties of 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone?
2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 261.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-aminoanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 104613107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).