2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone

C25H33N3O3 — CID 26514387

IUPAC2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-30-22-11-9-21(10-12-22)24-8-5-13-28(24)20-25(29)27-16-14-26(15-17-27)18-19-31-23-6-3-2-4-7-23/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3/t24-/m0/s1
InChIKeyDUCGDSYLMDPAHA-DEOSSOPVSA-N
MW423.56 g/mol
LogP3.06
Rot. Bonds8

About 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone

2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone (PubChem CID 26514387) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
PubChem CID26514387
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C25H33N3O3/c1-30-22-11-9-21(10-12-22)24-8-5-13-28(24)20-25(29)27-16-14-26(15-17-27)18-19-31-23-6-3-2-4-7-23/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3/t24-/m0/s1
InChIKeyDUCGDSYLMDPAHA-DEOSSOPVSA-N
XLogP3.06
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
N-tert-butyl-2-[4-[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]piperazin-1-yl]acetamide
CID 41118319
2-[2-[4-(4-methoxyphenoxy)phenyl]pyrrolidin-1-yl]acetic acid
CID 24845352
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435
2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 98482252
1-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 86977371
ethyl 1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 47010681

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone (CID 26514387) is 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone is COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
The InChIKey is DUCGDSYLMDPAHA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-30-22-11-9-21(10-12-22)24-8-5-13-28(24)20-25(29)27-16-14-26(15-17-27)18-19-31-23-6-3-2-4-7-23/h2-4,6-7,9-12,24H,5,8,13-20H2,1H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone?
2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone has a molecular weight of 423.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26514387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).