(2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide

C13H14Cl2N2O2 — CID 1480480

IUPAC(2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide
SMILESCC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2/c1-8(18)10(7-17(2)3)13(19)16-12-5-4-9(14)6-11(12)15/h4-7H,1-3H3,(H,16,19)/b10-7-
InChIKeyWYNFAVOLHPRYAF-YFHOEESVSA-N
MW301.17 g/mol
LogP2.97
Rot. Bonds4

About (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide

(2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide (PubChem CID 1480480) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide.

Molecular Properties

Compound Name(2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide
PubChem CID1480480
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name(2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide
SMILESCC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N2O2/c1-8(18)10(7-17(2)3)13(19)16-12-5-4-9(14)6-11(12)15/h4-7H,1-3H3,(H,16,19)/b10-7-
InChIKeyWYNFAVOLHPRYAF-YFHOEESVSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

p-Chloroacetoacetanilide
CID 7587
Acetoacetyl-2-chloroanilide
CID 7156
Clibucaine
CID 65613
2',4'-Dichloroacetoacetanilide
CID 87007
1-allyl-N-(4-chlorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 1486110
5-acetyl-1-(4-chlorophenyl)-2,4(1H,3H)-pyrimidinedione
CID 3619026
N-(4-chlorophenyl)-6-hydroxy-N-methyl-4-(trifluoromethyl)nicotinamide
CID 2727143
N~3~-butyl-N~1~-(4-chlorophenyl)-N~3~-methyl-beta-alaninamide hydrochloride
CID 2901361
N~1~,N~3~-bis(2,4-dichlorophenyl)-2-({[2-(dimethylamino)ethyl]amino}methylene)malonamide
CID 4640052
N-(2,4-dichlorophenyl)-2-[(methoxyimino)methyl]-3-oxobutanamide
CID 9637546
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-6-oxo-N-propyl-1H-pyridine-3-carboxamide
CID 16234535
Nicotinamide, 1,4-dihydro-N,1-bis(p-chlorophenyl)-2,6-dimethyl-4-oxo-
CID 3062172

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide?
The IUPAC name of (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide (CID 1480480) is (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide.
What is the SMILES notation for (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide?
The canonical SMILES for (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide is CC(=O)/C(=C/N(C)C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide?
The InChIKey is WYNFAVOLHPRYAF-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c1-8(18)10(7-17(2)3)13(19)16-12-5-4-9(14)6-11(12)15/h4-7H,1-3H3,(H,16,19)/b10-7-.
What are the key properties of (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide?
(2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide has a molecular weight of 301.17 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(2,4-dichlorophenyl)-2-(dimethylaminomethylidene)-3-oxobutanamide is sourced from PubChem (CID 1480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).