8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide

C29H43NO3S — CID 10480544

IUPAC8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H43NO3S/c1-5-6-21-30(2)29(31)12-10-8-7-9-11-22-34-28(25-15-19-27(33-4)20-16-25)23-24-13-17-26(32-3)18-14-24/h13-20,28H,5-12,21-23H2,1-4H3
InChIKeyUUFVXGWFKPXCOY-UHFFFAOYSA-N
MW485.73 g/mol
LogP7.32
Rot. Bonds17

About 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide

8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide (PubChem CID 10480544) has the molecular formula C29H43NO3S and a molecular weight of 485.73 g/mol. Its IUPAC name is 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide.

Molecular Properties

Compound Name8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
PubChem CID10480544
Molecular FormulaC29H43NO3S
Molecular Weight485.73 g/mol
Exact Mass485.30
IUPAC Name8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H43NO3S/c1-5-6-21-30(2)29(31)12-10-8-7-9-11-22-34-28(25-15-19-27(33-4)20-16-25)23-24-13-17-26(32-3)18-14-24/h13-20,28H,5-12,21-23H2,1-4H3
InChIKeyUUFVXGWFKPXCOY-UHFFFAOYSA-N
XLogP7.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 57.32
H-Bond Donors ≤ 50
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 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
The IUPAC name of 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide (CID 10480544) is 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide.
What is the SMILES notation for 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
The canonical SMILES for 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide is CCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
The InChIKey is UUFVXGWFKPXCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3S/c1-5-6-21-30(2)29(31)12-10-8-7-9-11-22-34-28(25-15-19-27(33-4)20-16-25)23-24-13-17-26(32-3)18-14-24/h13-20,28H,5-12,21-23H2,1-4H3.
What are the key properties of 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide?
8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide has a molecular weight of 485.73 g/mol, XLogP of 7.32, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,2-bis(4-methoxyphenyl)ethylsulfanyl]-N-butyl-N-methyloctanamide is sourced from PubChem (CID 10480544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).