N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C24H33N3O2S — CID 55619371

IUPACN-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C24H33N3O2S/c1-18-7-5-9-20(17-18)23(28)26-22(14-16-30-4)24(29)25-15-6-8-19-10-12-21(13-11-19)27(2)3/h5,7,9-13,17,22H,6,8,14-16H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyVYONRWHGAXEURP-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.66
Rot. Bonds11

About N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 55619371) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID55619371
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC NameN-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C24H33N3O2S/c1-18-7-5-9-20(17-18)23(28)26-22(14-16-30-4)24(29)25-15-6-8-19-10-12-21(13-11-19)27(2)3/h5,7,9-13,17,22H,6,8,14-16H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyVYONRWHGAXEURP-UHFFFAOYSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide 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

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978667
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 8833312
N-[1-[(3-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55339372
2-ethyl-2-[[[(2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]methyl]butanoic acid
CID 124738135
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 8024256
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
CID 55617978
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[(1-phenylcyclopropyl)methylamino]butan-2-yl]benzamide
CID 55493157

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 55619371) is N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)NCCCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is VYONRWHGAXEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-18-7-5-9-20(17-18)23(28)26-22(14-16-30-4)24(29)25-15-6-8-19-10-12-21(13-11-19)27(2)3/h5,7,9-13,17,22H,6,8,14-16H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 427.61 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55619371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).