(3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine

C20H24ClNO — CID 94920572

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine
SMILESClc1ccc(CN2CCC[C@H](COCc3ccccc3)C2)cc1
InChIInChI=1S/C20H24ClNO/c21-20-10-8-17(9-11-20)13-22-12-4-7-19(14-22)16-23-15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-16H2/t19-/m0/s1
InChIKeyJJCXOIKXBNSVTC-IBGZPJMESA-N
MW329.87 g/mol
LogP4.77
Rot. Bonds6

About (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine

(3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine (PubChem CID 94920572) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine
PubChem CID94920572
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine
SMILESClc1ccc(CN2CCC[C@H](COCc3ccccc3)C2)cc1
InChIInChI=1S/C20H24ClNO/c21-20-10-8-17(9-11-20)13-22-12-4-7-19(14-22)16-23-15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-16H2/t19-/m0/s1
InChIKeyJJCXOIKXBNSVTC-IBGZPJMESA-N
XLogP4.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine (CID 94920572) is (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine is Clc1ccc(CN2CCC[C@H](COCc3ccccc3)C2)cc1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine?
The InChIKey is JJCXOIKXBNSVTC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24ClNO/c21-20-10-8-17(9-11-20)13-22-12-4-7-19(14-22)16-23-15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19H,4,7,12-16H2/t19-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine?
(3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine has a molecular weight of 329.87 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-3-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 94920572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).