N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide

C13H15Cl2N3O2 — CID 546204

IUPACN-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
SMILESCCC(=O)NN=C(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O2/c1-3-12(19)18-17-8(2)6-13(20)16-9-4-5-10(14)11(15)7-9/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyOXPZSFLNRLOQSK-UHFFFAOYSA-N
MW316.19 g/mol
LogP3.22
Rot. Bonds5

About N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide

N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide (PubChem CID 546204) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
PubChem CID546204
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC NameN-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
SMILESCCC(=O)NN=C(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O2/c1-3-12(19)18-17-8(2)6-13(20)16-9-4-5-10(14)11(15)7-9/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyOXPZSFLNRLOQSK-UHFFFAOYSA-N
XLogP3.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
N'-[(E)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 51064207
N-[(Z)-[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]-2,4-dimethoxybenzamide
CID 6040738
N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
(3Z)-N-(3-chloro-4-methylphenyl)-3-(3-phenylpropanoylhydrazinylidene)butanamide
CID 6041509
N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
(3E)-N-(3-chloro-4-methylphenyl)-3-[[2-(4-phenylphenyl)acetyl]hydrazinylidene]butanamide
CID 171978918
N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
CID 4000024
N-[[4-(3,4-dimethylanilino)-4-oxobutan-2-ylidene]amino]pentanamide
CID 3923948
(3E)-3-(carbamoylhydrazinylidene)-N-(4-chlorophenyl)butanamide
CID 6091907
N'-[[4-[[(2R)-butan-2-yl]amino]-4-oxobutan-2-ylidene]amino]-N-(3-chloro-4-methylphenyl)oxamide
CID 129441113
N-(3,4-dichlorophenyl)-N'-(4-phenylbutan-2-ylideneamino)oxamide
CID 4007590

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide (CID 546204) is N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide is CCC(=O)NN=C(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide?
The InChIKey is OXPZSFLNRLOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c1-3-12(19)18-17-8(2)6-13(20)16-9-4-5-10(14)11(15)7-9/h4-5,7H,3,6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide?
N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide has a molecular weight of 316.19 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide is sourced from PubChem (CID 546204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).