2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide

C13H16ClN3O — CID 34698036

IUPAC2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
SMILESC[C@H](NCC(=O)NCCC#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O/c1-10(11-3-5-12(14)6-4-11)17-9-13(18)16-8-2-7-15/h3-6,10,17H,2,8-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyRDGJIOWYHINBTA-JTQLQIEISA-N
MW265.74 g/mol
LogP2.02
Rot. Bonds6

About 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide (PubChem CID 34698036) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
PubChem CID34698036
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide
SMILESC[C@H](NCC(=O)NCCC#N)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O/c1-10(11-3-5-12(14)6-4-11)17-9-13(18)16-8-2-7-15/h3-6,10,17H,2,8-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyRDGJIOWYHINBTA-JTQLQIEISA-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-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
CID 60694877
3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
N-butyl-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 81354492
2-[1-(4-chlorophenyl)ethylamino]-N-methylacetamide
CID 43214679
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 8637666
N-(cyanomethyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]acetamide
CID 81356886
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043932
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8636999
N-(4-chlorophenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336008
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetic acid
CID 81354147
N-butan-2-yl-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 81354162
2-[1-(4-bromophenyl)ethylamino]-N-[2-(4-chlorophenyl)ethyl]acetamide;oxalic acid
CID 47006345

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide (CID 34698036) is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide is C[C@H](NCC(=O)NCCC#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
The InChIKey is RDGJIOWYHINBTA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-10(11-3-5-12(14)6-4-11)17-9-13(18)16-8-2-7-15/h3-6,10,17H,2,8-9H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide?
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-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-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 34698036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).