2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide

C18H21N3O3S — CID 4880577

IUPAC2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
SMILESCSc1ccc(CN(C)C(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(20(2)12-14-7-9-17(25-3)10-8-14)18(22)19-15-5-4-6-16(11-15)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)
InChIKeyCKHVBIFTZAJXEL-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.78
Rot. Bonds7

About 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide (PubChem CID 4880577) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
PubChem CID4880577
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
SMILESCSc1ccc(CN(C)C(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(20(2)12-14-7-9-17(25-3)10-8-14)18(22)19-15-5-4-6-16(11-15)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22)
InChIKeyCKHVBIFTZAJXEL-UHFFFAOYSA-N
XLogP3.78
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide 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

(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-(3-nitrophenyl)propanamide
CID 94150048
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 86984191
(2S)-N-methyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594903
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25491326
N-(2-fluorophenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 46801756
(2S)-N-(3-chlorophenyl)-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517313
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 8517487
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 55524825
(2R)-2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-methylphenyl)propanamide
CID 8760980
(2S)-2-[(4-bromophenyl)methyl-methylamino]-N-(3-methoxyphenyl)propanamide
CID 9039901

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide (CID 4880577) is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide is CSc1ccc(CN(C)C(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide?
The InChIKey is CKHVBIFTZAJXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(20(2)12-14-7-9-17(25-3)10-8-14)18(22)19-15-5-4-6-16(11-15)21(23)24/h4-11,13H,12H2,1-3H3,(H,19,22).
What are the key properties of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide?
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide has a molecular weight of 359.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 4880577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).