2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide

C14H18ClN3O2 — CID 166403026

IUPAC2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CN(CCC#N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c1-11-5-6-12(9-13(11)15)18(8-4-7-16)10-14(19)17(2)20-3/h5-6,9H,4,8,10H2,1-3H3
InChIKeyMCQXDHJMMAJFSM-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.39
Rot. Bonds6

About 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide

2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide (PubChem CID 166403026) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide
PubChem CID166403026
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CN(CCC#N)c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H18ClN3O2/c1-11-5-6-12(9-13(11)15)18(8-4-7-16)10-14(19)17(2)20-3/h5-6,9H,4,8,10H2,1-3H3
InChIKeyMCQXDHJMMAJFSM-UHFFFAOYSA-N
XLogP2.39
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methyl-N-propylanilino)acetic acid
CID 83561354
3-(3-chloro-4-methylphenyl)-N-methoxy-N-methylpropanamide
CID 55027623
2-(3-chloro-N,4-dimethylanilino)acetonitrile
CID 82112115
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
(3-chloro-4-methylphenyl)-methylcyanamide
CID 117029380
2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
CID 63285271
2-(2-chloro-4-fluorophenoxy)-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
CID 43036548
3-[4-[(1E,4E)-5-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]-3-oxopenta-1,4-dienyl]-N-ethyl-3-methylanilino]propanenitrile
CID 86294802
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide (CID 166403026) is 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide is CON(C)C(=O)CN(CCC#N)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide?
The InChIKey is MCQXDHJMMAJFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-11-5-6-12(9-13(11)15)18(8-4-7-16)10-14(19)17(2)20-3/h5-6,9H,4,8,10H2,1-3H3.
What are the key properties of 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide?
2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide has a molecular weight of 295.77 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 166403026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).