1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride

C28H36Cl2N2O2 — CID 17159369

IUPAC1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C28H34N2O2.2ClH/c1-22-11-13-24(14-12-22)21-32-28-25(9-6-10-27(28)31-2)19-29-26-15-17-30(18-16-26)20-23-7-4-3-5-8-23;;/h3-14,26,29H,15-21H2,1-2H3;2*1H
InChIKeyILFUGDBZKDOZPE-UHFFFAOYSA-N
MW503.51 g/mol
LogP6.18
Rot. Bonds9

About 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 17159369) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID17159369
Molecular FormulaC28H36Cl2N2O2
Molecular Weight503.51 g/mol
Exact Mass502.22
IUPAC Name1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C28H34N2O2.2ClH/c1-22-11-13-24(14-12-22)21-32-28-25(9-6-10-27(28)31-2)19-29-26-15-17-30(18-16-26)20-23-7-4-3-5-8-23;;/h3-14,26,29H,15-21H2,1-2H3;2*1H
InChIKeyILFUGDBZKDOZPE-UHFFFAOYSA-N
XLogP6.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159370
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 17054592
1-benzyl-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159053
1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159436
1-benzyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159389
1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
N-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17054688
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
CID 142128624
N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17159368
N-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 47052476

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride (CID 17159369) is 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride is COc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OCc1ccc(C)cc1.Cl.Cl.
What is the InChIKey of 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is ILFUGDBZKDOZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O2.2ClH/c1-22-11-13-24(14-12-22)21-32-28-25(9-6-10-27(28)31-2)19-29-26-15-17-30(18-16-26)20-23-7-4-3-5-8-23;;/h3-14,26,29H,15-21H2,1-2H3;2*1H.
What are the key properties of 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 503.51 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 17159369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).