4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide

C14H15ClN2O — CID 112517061

IUPAC4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCC(C#N)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O/c1-2-9-17-14(18)8-7-11(10-16)12-5-3-4-6-13(12)15/h2-6,11H,1,7-9H2,(H,17,18)
InChIKeyKBAJZPUQFDUHDT-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.03
Rot. Bonds6

About 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide

4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide (PubChem CID 112517061) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide
PubChem CID112517061
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)CCC(C#N)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O/c1-2-9-17-14(18)8-7-11(10-16)12-5-3-4-6-13(12)15/h2-6,11H,1,7-9H2,(H,17,18)
InChIKeyKBAJZPUQFDUHDT-UHFFFAOYSA-N
XLogP3.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-(3-fluorophenyl)-N-prop-2-enylbutanamide
CID 112515887
4-cyano-4-(2,4-dimethylphenyl)-N-prop-2-enylbutanamide
CID 112516514
4-hydroxy-4-phenyl-N-prop-2-enylbutanamide
CID 112509842
4-amino-4-phenyl-N-prop-2-enylbutanamide
CID 63323887
2-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 51728070
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
CID 70211689
2-[(2-chlorophenyl)diazenyl]-2-cyano-N-prop-2-enylacetamide
CID 54117233
3-(N-acetyl-2-chloroanilino)-N-prop-2-enylpropanamide
CID 113127011
3-cyano-3-(3-methoxyphenyl)-N-prop-2-enylpropanamide
CID 112511360
3-(2-chlorophenyl)-3-cyano-N,N-dimethylpropanamide
CID 82129603
2-[(2-chlorophenyl)methylsulfanyl]-N-prop-2-enylacetamide
CID 78786831
1-(2-chlorophenyl)-3-prop-2-enylurea
CID 4277664

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide?
The IUPAC name of 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide (CID 112517061) is 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide.
What is the SMILES notation for 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide?
The canonical SMILES for 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide is C=CCNC(=O)CCC(C#N)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide?
The InChIKey is KBAJZPUQFDUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-2-9-17-14(18)8-7-11(10-16)12-5-3-4-6-13(12)15/h2-6,11H,1,7-9H2,(H,17,18).
What are the key properties of 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide?
4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide has a molecular weight of 262.74 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-4-cyano-N-prop-2-enylbutanamide is sourced from PubChem (CID 112517061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).