2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide

C15H18Cl2N2O — CID 68726093

IUPAC2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(C#N)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O/c1-15(2,3)12(9-18)14(20)19-7-6-10-4-5-11(16)8-13(10)17/h4-5,8,12H,6-7H2,1-3H3,(H,19,20)
InChIKeyQHHJQTWULANNSA-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.84
Rot. Bonds4

About 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide

2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide (PubChem CID 68726093) has the molecular formula C15H18Cl2N2O and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
PubChem CID68726093
Molecular FormulaC15H18Cl2N2O
Molecular Weight313.23 g/mol
Exact Mass312.08
IUPAC Name2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)C(C#N)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N2O/c1-15(2,3)12(9-18)14(20)19-7-6-10-4-5-11(16)8-13(10)17/h4-5,8,12H,6-7H2,1-3H3,(H,19,20)
InChIKeyQHHJQTWULANNSA-UHFFFAOYSA-N
XLogP3.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172630
3-amino-N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethylpropanamide
CID 81484637
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
(2R)-2-(4-cyanophenoxy)-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
CID 9246467
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]butanediamide
CID 60847585
N-[2-(2,4-dichlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 62853416
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide;hydrochloride
CID 119263881
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
N-[2-(2,4-dichlorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103731937

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide (CID 68726093) is 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide is CC(C)(C)C(C#N)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide?
The InChIKey is QHHJQTWULANNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O/c1-15(2,3)12(9-18)14(20)19-7-6-10-4-5-11(16)8-13(10)17/h4-5,8,12H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide?
2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide has a molecular weight of 313.23 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 68726093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).