1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene

C47H44BrNO2 — CID 157424793

IUPAC1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene
SMILESBrCc1ccc2ccccc2c1.c1ccc(COc2cccc(C3CCN(Cc4ccccc4)CC3OCc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C36H35NO2.C11H9Br/c1-3-10-28(11-4-1)24-37-21-20-35(33-16-9-17-34(23-33)38-26-29-12-5-2-6-13-29)36(25-37)39-27-30-18-19-31-14-7-8-15-32(31)22-30;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-19,22-23,35-36H,20-21,24-27H2;1-7H,8H2
InChIKeyBPVIELYIKAQINT-UHFFFAOYSA-N
MW734.78 g/mol
LogP11.73
Rot. Bonds10

About 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene

1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene (PubChem CID 157424793) has the molecular formula C47H44BrNO2 and a molecular weight of 734.78 g/mol. Its IUPAC name is 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene.

Molecular Properties

Compound Name1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene
PubChem CID157424793
Molecular FormulaC47H44BrNO2
Molecular Weight734.78 g/mol
Exact Mass733.26
IUPAC Name1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene
SMILESBrCc1ccc2ccccc2c1.c1ccc(COc2cccc(C3CCN(Cc4ccccc4)CC3OCc3ccc4ccccc4c3)c2)cc1
InChIInChI=1S/C36H35NO2.C11H9Br/c1-3-10-28(11-4-1)24-37-21-20-35(33-16-9-17-34(23-33)38-26-29-12-5-2-6-13-29)36(25-37)39-27-30-18-19-31-14-7-8-15-32(31)22-30;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-19,22-23,35-36H,20-21,24-27H2;1-7H,8H2
InChIKeyBPVIELYIKAQINT-UHFFFAOYSA-N
XLogP11.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-benzyl-3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenol
CID 22126774
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 129353823
2,2,2-trichloroethyl 4-[3-(3-hydroxypropoxy)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54231976
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195
N-methyl-1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-amine
CID 119905641
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-(naphthalen-2-ylmethoxy)-4-[3-[3-(pyridin-2-ylcarbamoyloxy)propoxy]phenyl]piperidine-1-carboxylic acid
CID 22128891
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene?
The IUPAC name of 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene (CID 157424793) is 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene.
What is the SMILES notation for 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene?
The canonical SMILES for 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene is BrCc1ccc2ccccc2c1.c1ccc(COc2cccc(C3CCN(Cc4ccccc4)CC3OCc3ccc4ccccc4c3)c2)cc1.
What is the InChIKey of 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene?
The InChIKey is BPVIELYIKAQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO2.C11H9Br/c1-3-10-28(11-4-1)24-37-21-20-35(33-16-9-17-34(23-33)38-26-29-12-5-2-6-13-29)36(25-37)39-27-30-18-19-31-14-7-8-15-32(31)22-30;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-19,22-23,35-36H,20-21,24-27H2;1-7H,8H2.
What are the key properties of 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene?
1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene has a molecular weight of 734.78 g/mol, XLogP of 11.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(naphthalen-2-ylmethoxy)-4-(3-phenylmethoxyphenyl)piperidine;2-(bromomethyl)naphthalene is sourced from PubChem (CID 157424793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).