2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide

C13H16ClN3O — CID 60694877

IUPAC2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
SMILESCC(NCC(=O)NCCC#N)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-10(11-4-2-5-12(14)8-11)17-9-13(18)16-7-3-6-15/h2,4-5,8,10,17H,3,7,9H2,1H3,(H,16,18)
InChIKeyZFKFFJOQCDXZBE-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.02
Rot. Bonds6

About 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide

2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide (PubChem CID 60694877) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
PubChem CID60694877
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
SMILESCC(NCC(=O)NCCC#N)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-10(11-4-2-5-12(14)8-11)17-9-13(18)16-7-3-6-15/h2,4-5,8,10,17H,3,7,9H2,1H3,(H,16,18)
InChIKeyZFKFFJOQCDXZBE-UHFFFAOYSA-N
XLogP2.02
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
CID 34698036
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8599451
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 9307726
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043636
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307603
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307609
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-phenylacetamide
CID 9330859
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 81371630
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(2,6-diethylphenyl)acetamide
CID 9330816
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307629

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide (CID 60694877) is 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide is CC(NCC(=O)NCCC#N)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide?
The InChIKey is ZFKFFJOQCDXZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-10(11-4-2-5-12(14)8-11)17-9-13(18)16-7-3-6-15/h2,4-5,8,10,17H,3,7,9H2,1H3,(H,16,18).
What are the key properties of 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide?
2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide has a molecular weight of 265.74 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 60694877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).