1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine

C27H31ClN2O2 — CID 17159161

IUPAC1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
SMILESCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C27H31ClN2O2/c1-31-26-17-23(16-25(28)27(26)32-20-22-10-6-3-7-11-22)18-29-24-12-14-30(15-13-24)19-21-8-4-2-5-9-21/h2-11,16-17,24,29H,12-15,18-20H2,1H3
InChIKeyNQSIXGQEMLBQED-UHFFFAOYSA-N
MW451.01 g/mol
LogP5.68
Rot. Bonds9

About 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine

1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine (PubChem CID 17159161) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
PubChem CID17159161
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
SMILESCOc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C27H31ClN2O2/c1-31-26-17-23(16-25(28)27(26)32-20-22-10-6-3-7-11-22)18-29-24-12-14-30(15-13-24)19-21-8-4-2-5-9-21/h2-11,16-17,24,29H,12-15,18-20H2,1H3
InChIKeyNQSIXGQEMLBQED-UHFFFAOYSA-N
XLogP5.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.68
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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159370
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720875
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 35698068
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 35698685
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159369
N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 176508013
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclohexanamine
CID 17055912
1-benzyl-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159086

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine (CID 17159161) is 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine is COc1cc(CNC2CCN(Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
The InChIKey is NQSIXGQEMLBQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-31-26-17-23(16-25(28)27(26)32-20-22-10-6-3-7-11-22)18-29-24-12-14-30(15-13-24)19-21-8-4-2-5-9-21/h2-11,16-17,24,29H,12-15,18-20H2,1H3.
What are the key properties of 1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine?
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine has a molecular weight of 451.01 g/mol, XLogP of 5.68, 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-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 17159161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).