N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide

C32H49NO3S — CID 10007127

IUPACN-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C32H49NO3S/c1-4-5-24-33(2)32(35)15-13-11-9-7-6-8-10-12-14-25-37-31(26-27-16-20-29(34)21-17-27)28-18-22-30(36-3)23-19-28/h16-23,31,34H,4-15,24-26H2,1-3H3
InChIKeyJLSLPOMBQSSKNS-UHFFFAOYSA-N
MW527.82 g/mol
LogP8.58
Rot. Bonds20

About N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide

N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide (PubChem CID 10007127) has the molecular formula C32H49NO3S and a molecular weight of 527.82 g/mol. Its IUPAC name is N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide.

Molecular Properties

Compound NameN-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide
PubChem CID10007127
Molecular FormulaC32H49NO3S
Molecular Weight527.82 g/mol
Exact Mass527.34
IUPAC NameN-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide
SMILESCCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIInChI=1S/C32H49NO3S/c1-4-5-24-33(2)32(35)15-13-11-9-7-6-8-10-12-14-25-37-31(26-27-16-20-29(34)21-17-27)28-18-22-30(36-3)23-19-28/h16-23,31,34H,4-15,24-26H2,1-3H3
InChIKeyJLSLPOMBQSSKNS-UHFFFAOYSA-N
XLogP8.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 58.58
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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Related Compounds

(E)-7,8-bis(4-hydroxyphenyl)-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]dec-7-enamide
CID 44394127
(E)-7,8-bis(4-hydroxyphenyl)-N-methyl-N-(3-pentylsulfanylpropyl)dec-7-enamide
CID 44394145
2-(benzylthio)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2896543
(E)-N-butyl-6-(4-methoxyphenyl)-N-methyl-5-phenylhept-5-enamide
CID 156010119
(E)-8-(4-methoxyphenyl)-7-phenyl-1-pyrrolidin-1-ylnon-7-en-1-one
CID 156011523
(E)-N-butyl-8-(4-methoxyphenyl)-N-methyl-7-phenylnon-7-enamide
CID 156012964
(E)-3-(4-methoxyphenyl)-N-methyl-N-pentyl-4-phenylbut-3-enamide
CID 156014670
(E)-3-(4-methoxyphenyl)-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 156021945
N-butyl-N-methyl-13,14-bis(4'-hydroxyphenyl)-12-thiatetradecanamide
CID 160408
N-butyl-8-[1-(4-methoxyphenyl)-2-(4-phenylmethoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
CID 10030744
N-butyl-8-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyloctanamide
CID 10050467
3-[1,2-bis(4-hydroxyphenyl)ethylsulfanyl]-N-butyl-N-methylpropanamide
CID 10068819

Frequently Asked Questions

What is the IUPAC name of N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide?
The IUPAC name of N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide (CID 10007127) is N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide.
What is the SMILES notation for N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide?
The canonical SMILES for N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide is CCCCN(C)C(=O)CCCCCCCCCCCSC(Cc1ccc(O)cc1)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide?
The InChIKey is JLSLPOMBQSSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO3S/c1-4-5-24-33(2)32(35)15-13-11-9-7-6-8-10-12-14-25-37-31(26-27-16-20-29(34)21-17-27)28-18-22-30(36-3)23-19-28/h16-23,31,34H,4-15,24-26H2,1-3H3.
What are the key properties of N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide?
N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide has a molecular weight of 527.82 g/mol, XLogP of 8.58, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-12-[2-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]sulfanyl-N-methyldodecanamide is sourced from PubChem (CID 10007127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).