1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane

C29H38N2O2 — CID 142128624

IUPAC1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
SMILESCC.COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H32N2O2.C2H6/c1-30-27-18-24(12-13-26(27)31-21-23-10-6-3-7-11-23)19-28-25-14-16-29(17-15-25)20-22-8-4-2-5-9-22;1-2/h2-13,18,25,28H,14-17,19-21H2,1H3;1-2H3
InChIKeyKZYROCUAWPPTPY-UHFFFAOYSA-N
MW446.64 g/mol
LogP6.05
Rot. Bonds9

About 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane

1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane (PubChem CID 142128624) has the molecular formula C29H38N2O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane.

Molecular Properties

Compound Name1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
PubChem CID142128624
Molecular FormulaC29H38N2O2
Molecular Weight446.64 g/mol
Exact Mass446.29
IUPAC Name1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane
SMILESCC.COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H32N2O2.C2H6/c1-30-27-18-24(12-13-26(27)31-21-23-10-6-3-7-11-23)19-28-25-14-16-29(17-15-25)20-22-8-4-2-5-9-22;1-2/h2-13,18,25,28H,14-17,19-21H2,1H3;1-2H3
InChIKeyKZYROCUAWPPTPY-UHFFFAOYSA-N
XLogP6.05
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159260
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159086
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
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264
1-benzyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159389
N-[[3-(3-methoxypropoxy)-4-phenylmethoxyphenyl]methyl]cyclopropanamine
CID 59494923
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-prop-2-enylpiperidin-4-amine
CID 119124222
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159370
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxan-3-amine
CID 119124561

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane?
The IUPAC name of 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane (CID 142128624) is 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane.
What is the SMILES notation for 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane?
The canonical SMILES for 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane is CC.COc1cc(CNC2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane?
The InChIKey is KZYROCUAWPPTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.C2H6/c1-30-27-18-24(12-13-26(27)31-21-23-10-6-3-7-11-23)19-28-25-14-16-29(17-15-25)20-22-8-4-2-5-9-22;1-2/h2-13,18,25,28H,14-17,19-21H2,1H3;1-2H3.
What are the key properties of 1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane?
1-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane has a molecular weight of 446.64 g/mol, XLogP of 6.05, 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-4-phenylmethoxyphenyl)methyl]piperidin-4-amine;ethane is sourced from PubChem (CID 142128624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).