N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide

C35H47NO3S — CID 10030744

IUPACN-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C35H47NO3S/c1-4-5-25-36(2)35(37)16-12-7-6-8-13-26-40-34(31-19-23-32(38-3)24-20-31)27-29-17-21-33(22-18-29)39-28-30-14-10-9-11-15-30/h9-11,14-15,17-24,34H,4-8,12-13,16,25-28H2,1-3H3
InChIKeyJXQRWWZHSFLZRU-UHFFFAOYSA-N
MW561.83 g/mol
LogP8.89
Rot. Bonds19

About N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide

N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide (PubChem CID 10030744) has the molecular formula C35H47NO3S and a molecular weight of 561.83 g/mol. Its IUPAC name is N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide.

Molecular Properties

Compound NameN-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
PubChem CID10030744
Molecular FormulaC35H47NO3S
Molecular Weight561.83 g/mol
Exact Mass561.33
IUPAC NameN-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
SMILESCCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C35H47NO3S/c1-4-5-25-36(2)35(37)16-12-7-6-8-13-26-40-34(31-19-23-32(38-3)24-20-31)27-29-17-21-33(22-18-29)39-28-30-14-10-9-11-15-30/h9-11,14-15,17-24,34H,4-8,12-13,16,25-28H2,1-3H3
InChIKeyJXQRWWZHSFLZRU-UHFFFAOYSA-N
XLogP8.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 58.89
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 N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
The IUPAC name of N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide (CID 10030744) is N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide.
What is the SMILES notation for N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
The canonical SMILES for N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide is CCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
The InChIKey is JXQRWWZHSFLZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO3S/c1-4-5-25-36(2)35(37)16-12-7-6-8-13-26-40-34(31-19-23-32(38-3)24-20-31)27-29-17-21-33(22-18-29)39-28-30-14-10-9-11-15-30/h9-11,14-15,17-24,34H,4-8,12-13,16,25-28H2,1-3H3.
What are the key properties of N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide?
N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide has a molecular weight of 561.83 g/mol, XLogP of 8.89, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide is sourced from PubChem (CID 10030744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).