3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide

C21H23Cl2N3O2 — CID 4122824

IUPAC3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide
SMILESCC(=CC(=O)Nc1ccc(Cl)c(Cl)c1)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23Cl2N3O2/c1-13(11-19(27)24-16-9-10-17(22)18(23)12-16)25-26-20(28)14-5-7-15(8-6-14)21(2,3)4/h5-12,25H,1-4H3,(H,24,27)(H,26,28)
InChIKeyFJZUGCYZCHLQQQ-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.07
Rot. Bonds5

About 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide

3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide (PubChem CID 4122824) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide.

Molecular Properties

Compound Name3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide
PubChem CID4122824
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide
SMILESCC(=CC(=O)Nc1ccc(Cl)c(Cl)c1)NNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23Cl2N3O2/c1-13(11-19(27)24-16-9-10-17(22)18(23)12-16)25-26-20(28)14-5-7-15(8-6-14)21(2,3)4/h5-12,25H,1-4H3,(H,24,27)(H,26,28)
InChIKeyFJZUGCYZCHLQQQ-UHFFFAOYSA-N
XLogP5.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)urea
CID 840661
4-chloro-N'-(5,5-dimethyl-4-oxohex-2-en-2-yl)benzohydrazide
CID 4525468
3-[2-(3-chloro-4-nitrobenzoyl)hydrazinyl]-N-(4-ethylphenyl)but-2-enamide
CID 4154602
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
N-(3,4-dichlorophenyl)-4-propan-2-ylbenzamide
CID 896623
1-(3,4-dichlorophenyl)-3-[(3-methylbenzoyl)amino]urea
CID 4205800
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide?
The IUPAC name of 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide (CID 4122824) is 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide.
What is the SMILES notation for 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide?
The canonical SMILES for 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide is CC(=CC(=O)Nc1ccc(Cl)c(Cl)c1)NNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide?
The InChIKey is FJZUGCYZCHLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-13(11-19(27)24-16-9-10-17(22)18(23)12-16)25-26-20(28)14-5-7-15(8-6-14)21(2,3)4/h5-12,25H,1-4H3,(H,24,27)(H,26,28).
What are the key properties of 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide?
3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide has a molecular weight of 420.34 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dichlorophenyl)but-2-enamide is sourced from PubChem (CID 4122824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).