N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide

C38H53NO3S — CID 10077378

IUPACN-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C38H53NO3S/c1-4-5-28-39(2)38(40)19-15-10-8-6-7-9-11-16-29-43-37(34-22-26-35(41-3)27-23-34)30-32-20-24-36(25-21-32)42-31-33-17-13-12-14-18-33/h12-14,17-18,20-27,37H,4-11,15-16,19,28-31H2,1-3H3
InChIKeyPZADLNNRBCEQQK-UHFFFAOYSA-N
MW603.91 g/mol
LogP10.06
Rot. Bonds22

About N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide

N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide (PubChem CID 10077378) has the molecular formula C38H53NO3S and a molecular weight of 603.91 g/mol. Its IUPAC name is N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide.

Molecular Properties

Compound NameN-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide
PubChem CID10077378
Molecular FormulaC38H53NO3S
Molecular Weight603.91 g/mol
Exact Mass603.37
IUPAC NameN-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C38H53NO3S/c1-4-5-28-39(2)38(40)19-15-10-8-6-7-9-11-16-29-43-37(34-22-26-35(41-3)27-23-34)30-32-20-24-36(25-21-32)42-31-33-17-13-12-14-18-33/h12-14,17-18,20-27,37H,4-11,15-16,19,28-31H2,1-3H3
InChIKeyPZADLNNRBCEQQK-UHFFFAOYSA-N
XLogP10.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.91
LogP ≤ 510.06
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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Related Compounds

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2-[4-[4-[4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide?
The IUPAC name of N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide (CID 10077378) is N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide.
What is the SMILES notation for N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide?
The canonical SMILES for N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide is CCCCN(C)C(=O)CCCCCCCCCCSC(Cc1ccc(OCc2ccccc2)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide?
The InChIKey is PZADLNNRBCEQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO3S/c1-4-5-28-39(2)38(40)19-15-10-8-6-7-9-11-16-29-43-37(34-22-26-35(41-3)27-23-34)30-32-20-24-36(25-21-32)42-31-33-17-13-12-14-18-33/h12-14,17-18,20-27,37H,4-11,15-16,19,28-31H2,1-3H3.
What are the key properties of N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide?
N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide has a molecular weight of 603.91 g/mol, XLogP of 10.06, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-11-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methylundecanamide is sourced from PubChem (CID 10077378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).