2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide

C19H28ClNOS2 — CID 21403924

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide
SMILESCCc1cccc(CC)c1N(CC1SC(C)CC(C)S1)C(=O)CCl
InChIInChI=1S/C19H28ClNOS2/c1-5-15-8-7-9-16(6-2)19(15)21(17(22)11-20)12-18-23-13(3)10-14(4)24-18/h7-9,13-14,18H,5-6,10-12H2,1-4H3
InChIKeyLDFUKWBYJXCFGI-UHFFFAOYSA-N
MW386.03 g/mol
LogP5.36
Rot. Bonds6

About 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide

2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide (PubChem CID 21403924) has the molecular formula C19H28ClNOS2 and a molecular weight of 386.03 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide
PubChem CID21403924
Molecular FormulaC19H28ClNOS2
Molecular Weight386.03 g/mol
Exact Mass385.13
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide
SMILESCCc1cccc(CC)c1N(CC1SC(C)CC(C)S1)C(=O)CCl
InChIInChI=1S/C19H28ClNOS2/c1-5-15-8-7-9-16(6-2)19(15)21(17(22)11-20)12-18-23-13(3)10-14(4)24-18/h7-9,13-14,18H,5-6,10-12H2,1-4H3
InChIKeyLDFUKWBYJXCFGI-UHFFFAOYSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.03
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide (CID 21403924) is 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide is CCc1cccc(CC)c1N(CC1SC(C)CC(C)S1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide?
The InChIKey is LDFUKWBYJXCFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNOS2/c1-5-15-8-7-9-16(6-2)19(15)21(17(22)11-20)12-18-23-13(3)10-14(4)24-18/h7-9,13-14,18H,5-6,10-12H2,1-4H3.
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide?
2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide has a molecular weight of 386.03 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-[(4,6-dimethyl-1,3-dithian-2-yl)methyl]acetamide is sourced from PubChem (CID 21403924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).