2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide

C13H15Cl2N3O — CID 17415308

IUPAC2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
SMILESCN(CCCC#N)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-18(7-3-2-6-16)9-13(19)17-10-4-5-11(14)12(15)8-10/h4-5,8H,2-3,7,9H2,1H3,(H,17,19)
InChIKeySCOFFNQAKUKDJC-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.17
Rot. Bonds6

About 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide

2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 17415308) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
PubChem CID17415308
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide
SMILESCN(CCCC#N)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-18(7-3-2-6-16)9-13(19)17-10-4-5-11(14)12(15)8-10/h4-5,8H,2-3,7,9H2,1H3,(H,17,19)
InChIKeySCOFFNQAKUKDJC-UHFFFAOYSA-N
XLogP3.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
N-(3,4-dichlorophenyl)-2-[methyl-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]acetamide
CID 8709970
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 9198259
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dichlorophenyl)methyl-methylamino]acetamide
CID 9041893
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 18131356
N-cyclopropyl-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 31374778
2-[2-cyanoethyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 78821963
2-[butyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 31477725
N-(3,4-dichlorophenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9198212
N-(3,4-dichlorophenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetamide
CID 9198149
N-(3-chloro-4-cyanophenyl)-3-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]propanamide
CID 55482165

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide (CID 17415308) is 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide is CN(CCCC#N)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is SCOFFNQAKUKDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-18(7-3-2-6-16)9-13(19)17-10-4-5-11(14)12(15)8-10/h4-5,8H,2-3,7,9H2,1H3,(H,17,19).
What are the key properties of 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide?
2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 300.19 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyanopropyl(methyl)amino]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 17415308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).