[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

C30H41N3O3 — CID 45224100

IUPAC[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C30H41N3O3/c34-30(29-7-4-21-36-29)33-18-16-31(17-19-33)20-22-35-28-10-8-27(9-11-28)24-32-14-12-26(13-15-32)23-25-5-2-1-3-6-25/h1-3,5-6,8-11,26,29H,4,7,12-24H2
InChIKeyGECMCXYDCFREGQ-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.84
Rot. Bonds9

About [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone

[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 45224100) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID45224100
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C30H41N3O3/c34-30(29-7-4-21-36-29)33-18-16-31(17-19-33)20-22-35-28-10-8-27(9-11-28)24-32-14-12-26(13-15-32)23-25-5-2-1-3-6-25/h1-3,5-6,8-11,26,29H,4,7,12-24H2
InChIKeyGECMCXYDCFREGQ-UHFFFAOYSA-N
XLogP3.84
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone with MolForge

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Related Compounds

[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 45227693
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 51924438
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25326845
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
[(2R)-oxolan-2-yl]-[4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidin-1-yl]methanone
CID 42190251
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 134046835

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone (CID 45224100) is [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1.
What is the InChIKey of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is GECMCXYDCFREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c34-30(29-7-4-21-36-29)33-18-16-31(17-19-33)20-22-35-28-10-8-27(9-11-28)24-32-14-12-26(13-15-32)23-25-5-2-1-3-6-25/h1-3,5-6,8-11,26,29H,4,7,12-24H2.
What are the key properties of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 491.68 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 45224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).