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

C33H47N3O3 — CID 45227693

IUPAC[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
SMILESCC1(C)CC(C(=O)N2CCN(CCOc3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1
InChIInChI=1S/C33H47N3O3/c1-33(2)25-30(14-22-39-33)32(37)36-19-17-34(18-20-36)21-23-38-31-10-8-29(9-11-31)26-35-15-12-28(13-16-35)24-27-6-4-3-5-7-27/h3-11,28,30H,12-26H2,1-2H3
InChIKeyVXZOUASWIWOVNN-UHFFFAOYSA-N
MW533.76 g/mol
LogP4.87
Rot. Bonds9

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

[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone (PubChem CID 45227693) has the molecular formula C33H47N3O3 and a molecular weight of 533.76 g/mol. Its IUPAC name is [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
PubChem CID45227693
Molecular FormulaC33H47N3O3
Molecular Weight533.76 g/mol
Exact Mass533.36
IUPAC Name[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
SMILESCC1(C)CC(C(=O)N2CCN(CCOc3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1
InChIInChI=1S/C33H47N3O3/c1-33(2)25-30(14-22-39-33)32(37)36-19-17-34(18-20-36)21-23-38-31-10-8-29(9-11-31)26-35-15-12-28(13-16-35)24-27-6-4-3-5-7-27/h3-11,28,30H,12-26H2,1-2H3
InChIKeyVXZOUASWIWOVNN-UHFFFAOYSA-N
XLogP4.87
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 45224100
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-[3-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]methanone
CID 29210246
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenol
CID 10086803
1-[3-[4-[(4-ethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 55967043
[1-[(4-ethoxyphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 883926
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenyl] N-phenylcarbamate
CID 15952046
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46043505
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
The IUPAC name of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone (CID 45227693) is [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone.
What is the SMILES notation for [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
The canonical SMILES for [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone is CC1(C)CC(C(=O)N2CCN(CCOc3ccc(CN4CCC(Cc5ccccc5)CC4)cc3)CC2)CCO1.
What is the InChIKey of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
The InChIKey is VXZOUASWIWOVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3/c1-33(2)25-30(14-22-39-33)32(37)36-19-17-34(18-20-36)21-23-38-31-10-8-29(9-11-31)26-35-15-12-28(13-16-35)24-27-6-4-3-5-7-27/h3-11,28,30H,12-26H2,1-2H3.
What are the key properties of [4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone has a molecular weight of 533.76 g/mol, XLogP of 4.87, 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]-(2,2-dimethyloxan-4-yl)methanone is sourced from PubChem (CID 45227693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).