3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine

C25H36N2OS — CID 58672058

IUPAC3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine
SMILESCOc1ccc(CSCCNCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H36N2OS/c1-28-25-10-8-24(9-11-25)21-29-19-15-26-14-5-16-27-17-12-23(13-18-27)20-22-6-3-2-4-7-22/h2-4,6-11,23,26H,5,12-21H2,1H3
InChIKeyPUJOXVVJYMGIFX-UHFFFAOYSA-N
MW412.64 g/mol
LogP4.86
Rot. Bonds12

About 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine

3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine (PubChem CID 58672058) has the molecular formula C25H36N2OS and a molecular weight of 412.64 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine
PubChem CID58672058
Molecular FormulaC25H36N2OS
Molecular Weight412.64 g/mol
Exact Mass412.25
IUPAC Name3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine
SMILESCOc1ccc(CSCCNCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H36N2OS/c1-28-25-10-8-24(9-11-25)21-29-19-15-26-14-5-16-27-17-12-23(13-18-27)20-22-6-3-2-4-7-22/h2-4,6-11,23,26H,5,12-21H2,1H3
InChIKeyPUJOXVVJYMGIFX-UHFFFAOYSA-N
XLogP4.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.86
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 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine (CID 58672058) is 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine is COc1ccc(CSCCNCCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine?
The InChIKey is PUJOXVVJYMGIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2OS/c1-28-25-10-8-24(9-11-25)21-29-19-15-26-14-5-16-27-17-12-23(13-18-27)20-22-6-3-2-4-7-22/h2-4,6-11,23,26H,5,12-21H2,1H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine?
3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine has a molecular weight of 412.64 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]propan-1-amine is sourced from PubChem (CID 58672058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).