[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate

C36H39NO4 — CID 174398006

IUPAC[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ccc(CCC(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C36H39NO4/c1-36(2,3)35(39)41-37-22-21-32(34(24-37)40-25-27-15-17-28-9-7-8-12-31(28)23-27)29-18-13-26(14-19-29)16-20-33(38)30-10-5-4-6-11-30/h4-15,17-19,23,32,34H,16,20-22,24-25H2,1-3H3
InChIKeyLAXORSOCFJOMTH-UHFFFAOYSA-N
MW549.71 g/mol
LogP7.53
Rot. Bonds9

About [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate

[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174398006) has the molecular formula C36H39NO4 and a molecular weight of 549.71 g/mol. Its IUPAC name is [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174398006
Molecular FormulaC36H39NO4
Molecular Weight549.71 g/mol
Exact Mass549.29
IUPAC Name[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ccc(CCC(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C36H39NO4/c1-36(2,3)35(39)41-37-22-21-32(34(24-37)40-25-27-15-17-28-9-7-8-12-31(28)23-27)29-18-13-26(14-19-29)16-20-33(38)30-10-5-4-6-11-30/h4-15,17-19,23,32,34H,16,20-22,24-25H2,1-3H3
InChIKeyLAXORSOCFJOMTH-UHFFFAOYSA-N
XLogP7.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175233181
[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174387666
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]-N-(3-oxo-3-phenylpropyl)benzamide
CID 22126678
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969

Frequently Asked Questions

What is the IUPAC name of [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174398006) is [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2ccc(CCC(=O)c3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LAXORSOCFJOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO4/c1-36(2,3)35(39)41-37-22-21-32(34(24-37)40-25-27-15-17-28-9-7-8-12-31(28)23-27)29-18-13-26(14-19-29)16-20-33(38)30-10-5-4-6-11-30/h4-15,17-19,23,32,34H,16,20-22,24-25H2,1-3H3.
What are the key properties of [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 549.71 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174398006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).