2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone

C20H26N2O3 — CID 95136113

IUPAC2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCC[C@H]1C=CCN1C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H26N2O3/c1-2-17-7-6-14-22(17)20(24)16-8-10-18(11-9-16)25-15-19(23)21-12-4-3-5-13-21/h6-11,17H,2-5,12-15H2,1H3/t17-/m0/s1
InChIKeyLKFDKVDATUHPDO-KRWDZBQOSA-N
MW342.44 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone

2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 95136113) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID95136113
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
SMILESCC[C@H]1C=CCN1C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H26N2O3/c1-2-17-7-6-14-22(17)20(24)16-8-10-18(11-9-16)25-15-19(23)21-12-4-3-5-13-21/h6-11,17H,2-5,12-15H2,1H3/t17-/m0/s1
InChIKeyLKFDKVDATUHPDO-KRWDZBQOSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-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

1-[4-[2-(2-ethyl-2,5-dihydropyrrol-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 46990261
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenyl]-morpholin-4-ylmethanone
CID 164638599
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
4-[2-(azepan-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 24689917
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-[4-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 134061611
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone (CID 95136113) is 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone is CC[C@H]1C=CCN1C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is LKFDKVDATUHPDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-17-7-6-14-22(17)20(24)16-8-10-18(11-9-16)25-15-19(23)21-12-4-3-5-13-21/h6-11,17H,2-5,12-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone?
2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 342.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-ethyl-2,5-dihydropyrrole-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 95136113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).