tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate

C38H45NO5 — CID 54446458

IUPACtert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCCCCOCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C38H45NO5/c1-38(2,3)44-37(40)39-22-21-35(36(26-39)43-28-30-15-16-31-13-7-8-14-33(31)25-30)32-17-19-34(20-18-32)42-24-10-9-23-41-27-29-11-5-4-6-12-29/h4-8,11-20,25,35-36H,9-10,21-24,26-28H2,1-3H3
InChIKeyWRVYXXXXMMXRMD-UHFFFAOYSA-N
MW595.78 g/mol
LogP8.53
Rot. Bonds12

About tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate (PubChem CID 54446458) has the molecular formula C38H45NO5 and a molecular weight of 595.78 g/mol. Its IUPAC name is tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
PubChem CID54446458
Molecular FormulaC38H45NO5
Molecular Weight595.78 g/mol
Exact Mass595.33
IUPAC Nametert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCCCCOCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C38H45NO5/c1-38(2,3)44-37(40)39-22-21-35(36(26-39)43-28-30-15-16-31-13-7-8-14-33(31)25-30)32-17-19-34(20-18-32)42-24-10-9-23-41-27-29-11-5-4-6-12-29/h4-8,11-20,25,35-36H,9-10,21-24,26-28H2,1-3H3
InChIKeyWRVYXXXXMMXRMD-UHFFFAOYSA-N
XLogP8.53
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
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-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate (CID 54446458) is tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OCCCCOCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is WRVYXXXXMMXRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO5/c1-38(2,3)44-37(40)39-22-21-35(36(26-39)43-28-30-15-16-31-13-7-8-14-33(31)25-30)32-17-19-34(20-18-32)42-24-10-9-23-41-27-29-11-5-4-6-12-29/h4-8,11-20,25,35-36H,9-10,21-24,26-28H2,1-3H3.
What are the key properties of tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 595.78 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54446458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).