1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride

C28H35Cl3N2O2 — CID 17159086

IUPAC1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCCOc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C28H33ClN2O2.2ClH/c1-2-32-28-18-24(10-13-27(28)33-21-23-8-11-25(29)12-9-23)19-30-26-14-16-31(17-15-26)20-22-6-4-3-5-7-22;;/h3-13,18,26,30H,2,14-17,19-21H2,1H3;2*1H
InChIKeyYOLJUEVATLDMJE-UHFFFAOYSA-N
MW537.96 g/mol
LogP6.92
Rot. Bonds10

About 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 17159086) has the molecular formula C28H35Cl3N2O2 and a molecular weight of 537.96 g/mol. Its IUPAC name is 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID17159086
Molecular FormulaC28H35Cl3N2O2
Molecular Weight537.96 g/mol
Exact Mass536.18
IUPAC Name1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCCOc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C28H33ClN2O2.2ClH/c1-2-32-28-18-24(10-13-27(28)33-21-23-8-11-25(29)12-9-23)19-30-26-14-16-31(17-15-26)20-22-6-4-3-5-7-22;;/h3-13,18,26,30H,2,14-17,19-21H2,1H3;2*1H
InChIKeyYOLJUEVATLDMJE-UHFFFAOYSA-N
XLogP6.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.96
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
1-benzyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159389
N,1-bis[(3,4-diethoxyphenyl)methyl]pyrrolidin-3-amine
CID 18914019
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]piperidin-1-yl]-phenylmethanone
CID 112803566
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]cyclopropanamine;dihydrochloride
CID 17055884
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]piperidin-4-amine
CID 17159125
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
1-benzyl-N-[(2-phenylmethoxynaphthalen-1-yl)methyl]piperidin-4-amine;dihydrochloride
CID 17159055

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride (CID 17159086) is 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride is CCOc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is YOLJUEVATLDMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O2.2ClH/c1-2-32-28-18-24(10-13-27(28)33-21-23-8-11-25(29)12-9-23)19-30-26-14-16-31(17-15-26)20-22-6-4-3-5-7-22;;/h3-13,18,26,30H,2,14-17,19-21H2,1H3;2*1H.
What are the key properties of 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 537.96 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 17159086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).