[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate

C28H33NO3 — CID 175233181

IUPAC[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(C2CCN(OC(=O)C(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H33NO3/c1-20-9-12-23(13-10-20)25-15-16-29(32-27(30)28(2,3)4)18-26(25)31-19-21-11-14-22-7-5-6-8-24(22)17-21/h5-14,17,25-26H,15-16,18-19H2,1-4H3
InChIKeyCEFZIGJIMSHQQW-UHFFFAOYSA-N
MW431.58 g/mol
LogP6.03
Rot. Bonds5

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

[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175233181) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175233181
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCc1ccc(C2CCN(OC(=O)C(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C28H33NO3/c1-20-9-12-23(13-10-20)25-15-16-29(32-27(30)28(2,3)4)18-26(25)31-19-21-11-14-22-7-5-6-8-24(22)17-21/h5-14,17,25-26H,15-16,18-19H2,1-4H3
InChIKeyCEFZIGJIMSHQQW-UHFFFAOYSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(naphthalen-2-ylmethoxy)-4-(4-prop-2-enoxyphenyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174387666
[3-(naphthalen-2-ylmethoxy)-4-[4-(3-oxo-3-phenylpropyl)phenyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174398006
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-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate (CID 175233181) is [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate is Cc1ccc(C2CCN(OC(=O)C(C)(C)C)CC2OCc2ccc3ccccc3c2)cc1.
What is the InChIKey of [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is CEFZIGJIMSHQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-20-9-12-23(13-10-20)25-15-16-29(32-27(30)28(2,3)4)18-26(25)31-19-21-11-14-22-7-5-6-8-24(22)17-21/h5-14,17,25-26H,15-16,18-19H2,1-4H3.
What are the key properties of [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 431.58 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-3-(naphthalen-2-ylmethoxy)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175233181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).