N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide

C19H19Cl2N3O4 — CID 101326980

IUPACN-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1ccc(OC)c(NC(=O)C(/N=N/c2ccc(C)cc2Cl)C(C)=O)c1Cl
InChIInChI=1S/C19H19Cl2N3O4/c1-10-5-6-13(12(20)9-10)23-24-17(11(2)25)19(26)22-18-15(28-4)8-7-14(27-3)16(18)21/h5-9,17H,1-4H3,(H,22,26)/b24-23+
InChIKeyNTZBSKIDSIIHAW-WCWDXBQESA-N
MW424.28 g/mol
LogP5.00
Rot. Bonds7

About N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide

N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide (PubChem CID 101326980) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
PubChem CID101326980
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC NameN-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
SMILESCOc1ccc(OC)c(NC(=O)C(/N=N/c2ccc(C)cc2Cl)C(C)=O)c1Cl
InChIInChI=1S/C19H19Cl2N3O4/c1-10-5-6-13(12(20)9-10)23-24-17(11(2)25)19(26)22-18-15(28-4)8-7-14(27-3)16(18)21/h5-9,17H,1-4H3,(H,22,26)/b24-23+
InChIKeyNTZBSKIDSIIHAW-WCWDXBQESA-N
XLogP5.00
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326986
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329158
N-(2-chloro-3,6-diethoxyphenyl)-2-[(2-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329254
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-chloro-2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99650348
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326970
N-(2-chloro-4,5-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329111
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329196
N-(4-chloro-2,6-dimethoxyphenyl)-2-[(2-chloro-3,6-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329090
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-methylphenyl)-3-oxobutanamide
CID 124596244
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-chloro-2,4-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329118
N-(2-chloro-4,6-dimethoxyphenyl)-2-[(2-chloro-3-methylphenyl)diazenyl]-3-oxobutanamide
CID 101326966
N-(6-chloro-2,3-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329193

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide (CID 101326980) is N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide is COc1ccc(OC)c(NC(=O)C(/N=N/c2ccc(C)cc2Cl)C(C)=O)c1Cl.
What is the InChIKey of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide?
The InChIKey is NTZBSKIDSIIHAW-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-10-5-6-13(12(20)9-10)23-24-17(11(2)25)19(26)22-18-15(28-4)8-7-14(27-3)16(18)21/h5-9,17H,1-4H3,(H,22,26)/b24-23+.
What are the key properties of N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide?
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide has a molecular weight of 424.28 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3,6-dimethoxyphenyl)-2-[(2-chloro-4-methylphenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101326980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).