[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone

C18H27N3O3 — CID 124683941

IUPAC[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
SMILESCCOc1ccc(CN2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-2-24-16-5-3-14(4-6-16)13-20-7-9-21(10-8-20)18(23)17-11-15(22)12-19-17/h3-6,15,17,19,22H,2,7-13H2,1H3/t15-,17-/m0/s1
InChIKeySWUXKWUXXICOSC-RDJZCZTQSA-N
MW333.43 g/mol
LogP0.45
Rot. Bonds5

About [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 124683941) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID124683941
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
SMILESCCOc1ccc(CN2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)cc1
InChIInChI=1S/C18H27N3O3/c1-2-24-16-5-3-14(4-6-16)13-20-7-9-21(10-8-20)18(23)17-11-15(22)12-19-17/h3-6,15,17,19,22H,2,7-13H2,1H3/t15-,17-/m0/s1
InChIKeySWUXKWUXXICOSC-RDJZCZTQSA-N
XLogP0.45
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone with MolForge

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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321
(4-hydroxypyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119838208
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119833167
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;hydrochloride
CID 163326478
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 883926
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 43501363
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[(4-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone (CID 124683941) is [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone is CCOc1ccc(CN2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)cc1.
What is the InChIKey of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is SWUXKWUXXICOSC-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-24-16-5-3-14(4-6-16)13-20-7-9-21(10-8-20)18(23)17-11-15(22)12-19-17/h3-6,15,17,19,22H,2,7-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 333.43 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 124683941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).