11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide

C35H54N2O4S — CID 21421482

IUPAC11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide
SMILESCCCCc1cc(NC(=O)CCCCCCCCCCSCC(=O)Nc2cc(C)c(O)c(CCCC)c2)cc(C)c1O
InChIInChI=1S/C35H54N2O4S/c1-5-7-17-28-23-30(21-26(3)34(28)40)36-32(38)19-15-13-11-9-10-12-14-16-20-42-25-33(39)37-31-22-27(4)35(41)29(24-31)18-8-6-2/h21-24,40-41H,5-20,25H2,1-4H3,(H,36,38)(H,37,39)
InChIKeyQBVHUOKBMCKSEA-UHFFFAOYSA-N
MW598.89 g/mol
LogP9.22
Rot. Bonds21

About 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide

11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide (PubChem CID 21421482) has the molecular formula C35H54N2O4S and a molecular weight of 598.89 g/mol. Its IUPAC name is 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide.

Molecular Properties

Compound Name11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide
PubChem CID21421482
Molecular FormulaC35H54N2O4S
Molecular Weight598.89 g/mol
Exact Mass598.38
IUPAC Name11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide
SMILESCCCCc1cc(NC(=O)CCCCCCCCCCSCC(=O)Nc2cc(C)c(O)c(CCCC)c2)cc(C)c1O
InChIInChI=1S/C35H54N2O4S/c1-5-7-17-28-23-30(21-26(3)34(28)40)36-32(38)19-15-13-11-9-10-12-14-16-20-42-25-33(39)37-31-22-27(4)35(41)29(24-31)18-8-6-2/h21-24,40-41H,5-20,25H2,1-4H3,(H,36,38)(H,37,39)
InChIKeyQBVHUOKBMCKSEA-UHFFFAOYSA-N
XLogP9.22
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.89
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-butyl-4-hydroxyphenyl)tetradecanamide
CID 142641305
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
N-[4-(2-formylhydrazinyl)phenyl]-2-heptylsulfanylacetamide
CID 71344097
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
3-[2,4-dimethyl-3-[(2-octylsulfanylacetyl)amino]phenyl]-2-oxopropanoic acid
CID 59933712
N-(4-hydroxy-2,3,5-trimethylphenyl)undecanamide
CID 19788174
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182534
2-(4-aminobutylsulfanyl)-N-(4-butylphenyl)acetamide
CID 82180180

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide?
The IUPAC name of 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide (CID 21421482) is 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide.
What is the SMILES notation for 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide?
The canonical SMILES for 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide is CCCCc1cc(NC(=O)CCCCCCCCCCSCC(=O)Nc2cc(C)c(O)c(CCCC)c2)cc(C)c1O.
What is the InChIKey of 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide?
The InChIKey is QBVHUOKBMCKSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O4S/c1-5-7-17-28-23-30(21-26(3)34(28)40)36-32(38)19-15-13-11-9-10-12-14-16-20-42-25-33(39)37-31-22-27(4)35(41)29(24-31)18-8-6-2/h21-24,40-41H,5-20,25H2,1-4H3,(H,36,38)(H,37,39).
What are the key properties of 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide?
11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide has a molecular weight of 598.89 g/mol, XLogP of 9.22, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-butyl-4-hydroxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(3-butyl-4-hydroxy-5-methylphenyl)undecanamide is sourced from PubChem (CID 21421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).