2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide

C22H37NOS — CID 155242545

IUPAC2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide
SMILESCCCCCCCC(C)(CCCC)C(=O)NC(SC)c1ccccc1
InChIInChI=1S/C22H37NOS/c1-5-7-9-10-14-18-22(3,17-8-6-2)21(24)23-20(25-4)19-15-12-11-13-16-19/h11-13,15-16,20H,5-10,14,17-18H2,1-4H3,(H,23,24)
InChIKeyRNEZJUCDIFEQPV-UHFFFAOYSA-N
MW363.61 g/mol
LogP6.72
Rot. Bonds13

About 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide

2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide (PubChem CID 155242545) has the molecular formula C22H37NOS and a molecular weight of 363.61 g/mol. Its IUPAC name is 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide.

Molecular Properties

Compound Name2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide
PubChem CID155242545
Molecular FormulaC22H37NOS
Molecular Weight363.61 g/mol
Exact Mass363.26
IUPAC Name2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide
SMILESCCCCCCCC(C)(CCCC)C(=O)NC(SC)c1ccccc1
InChIInChI=1S/C22H37NOS/c1-5-7-9-10-14-18-22(3,17-8-6-2)21(24)23-20(25-4)19-15-12-11-13-16-19/h11-13,15-16,20H,5-10,14,17-18H2,1-4H3,(H,23,24)
InChIKeyRNEZJUCDIFEQPV-UHFFFAOYSA-N
XLogP6.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide 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

8-(1-phenylpropyl)pentadecan-8-ol
CID 134906373
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
N-dodecyl-2,2-diphenylacetamide
CID 5143289
1-phenylhexylcarbamic acid
CID 21477897
N-(5-methyldodecan-5-yl)benzamide
CID 130355979
2-butyl-N-(2,2-dimethylpropyl)-2-methylnonanamide
CID 129033928
2-decyl-2-methylicosanoic acid
CID 174997379
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide?
The IUPAC name of 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide (CID 155242545) is 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide.
What is the SMILES notation for 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide?
The canonical SMILES for 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide is CCCCCCCC(C)(CCCC)C(=O)NC(SC)c1ccccc1.
What is the InChIKey of 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide?
The InChIKey is RNEZJUCDIFEQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NOS/c1-5-7-9-10-14-18-22(3,17-8-6-2)21(24)23-20(25-4)19-15-12-11-13-16-19/h11-13,15-16,20H,5-10,14,17-18H2,1-4H3,(H,23,24).
What are the key properties of 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide?
2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide has a molecular weight of 363.61 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methyl-N-[methylsulfanyl(phenyl)methyl]nonanamide is sourced from PubChem (CID 155242545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).