N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

C23H31ClN2OS — CID 59866345

IUPACN-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNC[C@@H]2CN(C)CCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H31ClN2OS/c1-26-13-11-23(19-5-7-21(24)8-6-19)20(16-26)15-25-12-14-28-17-18-3-9-22(27-2)10-4-18/h3-10,20,23,25H,11-17H2,1-2H3/t20-,23?/m1/s1
InChIKeyFATDYLZGKGFQKS-PPUHSXQSSA-N
MW419.03 g/mol
LogP4.91
Rot. Bonds9

About N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine

N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (PubChem CID 59866345) has the molecular formula C23H31ClN2OS and a molecular weight of 419.03 g/mol. Its IUPAC name is N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
PubChem CID59866345
Molecular FormulaC23H31ClN2OS
Molecular Weight419.03 g/mol
Exact Mass418.18
IUPAC NameN-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine
SMILESCOc1ccc(CSCCNC[C@@H]2CN(C)CCC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H31ClN2OS/c1-26-13-11-23(19-5-7-21(24)8-6-19)20(16-26)15-25-12-14-28-17-18-3-9-22(27-2)10-4-18/h3-10,20,23,25H,11-17H2,1-2H3/t20-,23?/m1/s1
InChIKeyFATDYLZGKGFQKS-PPUHSXQSSA-N
XLogP4.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine (CID 59866345) is N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is COc1ccc(CSCCNC[C@@H]2CN(C)CCC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
The InChIKey is FATDYLZGKGFQKS-PPUHSXQSSA-N. The full InChI is InChI=1S/C23H31ClN2OS/c1-26-13-11-23(19-5-7-21(24)8-6-19)20(16-26)15-25-12-14-28-17-18-3-9-22(27-2)10-4-18/h3-10,20,23,25H,11-17H2,1-2H3/t20-,23?/m1/s1.
What are the key properties of N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine?
N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine has a molecular weight of 419.03 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 59866345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).