2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide

C16H22ClNOS — CID 15156083

IUPAC2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide
SMILESCCCSCN(C(=O)CCl)C(=C(C)C)c1ccccc1
InChIInChI=1S/C16H22ClNOS/c1-4-10-20-12-18(15(19)11-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
InChIKeyNTIXRTNEFCYIRU-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.61
Rot. Bonds7

About 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide

2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide (PubChem CID 15156083) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide
PubChem CID15156083
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide
SMILESCCCSCN(C(=O)CCl)C(=C(C)C)c1ccccc1
InChIInChI=1S/C16H22ClNOS/c1-4-10-20-12-18(15(19)11-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
InChIKeyNTIXRTNEFCYIRU-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide 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

2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-prop-2-enylacetamide
CID 14326547
2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propan-2-yloxymethyl)acetamide
CID 15156071
2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide;2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide
CID 122590274
2-[2-ethoxyethyl-(2-methyl-1-phenylprop-1-enyl)amino]-2-oxoethanesulfonic acid
CID 71751546
2-chloro-N-(2-chloroacetyl)-N-phenylacetamide
CID 82309091
2-chloro-N-(2-hydroxyethyl)-N-(1-phenylethenyl)acetamide
CID 139751346
chloroethane;ethyl benzoate
CID 91175503
ethyl(phenacyl)carbamic acid
CID 70573901
2-chloro-N-(ethoxymethyl)-N-[1-(furan-2-yl)-2-methylprop-1-enyl]acetamide
CID 15156068
1-phenylbutan-1-one
CID 10315
2-ethylsulfanyl-1-phenylethanone
CID 2776060
2-chloro-N-(hydroxymethyl)-N-phenylacetamide
CID 19762880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide?
The IUPAC name of 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide (CID 15156083) is 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide?
The canonical SMILES for 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide is CCCSCN(C(=O)CCl)C(=C(C)C)c1ccccc1.
What is the InChIKey of 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide?
The InChIKey is NTIXRTNEFCYIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-4-10-20-12-18(15(19)11-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide?
2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide has a molecular weight of 311.88 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-1-phenylprop-1-enyl)-N-(propylsulfanylmethyl)acetamide is sourced from PubChem (CID 15156083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).