4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

C20H21BrClN3O4 — CID 17353033

IUPAC4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCCOc1ccc(Br)cc1C(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H21BrClN3O4/c1-3-29-17-8-7-13(21)11-14(17)20(28)25-24-19(27)10-9-18(26)23-16-6-4-5-15(22)12(16)2/h4-8,11H,3,9-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyWRFLOFMNPFHAGP-UHFFFAOYSA-N
MW482.76 g/mol
LogP3.99
Rot. Bonds7

About 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide

4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (PubChem CID 17353033) has the molecular formula C20H21BrClN3O4 and a molecular weight of 482.76 g/mol. Its IUPAC name is 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
PubChem CID17353033
Molecular FormulaC20H21BrClN3O4
Molecular Weight482.76 g/mol
Exact Mass481.04
IUPAC Name4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
SMILESCCOc1ccc(Br)cc1C(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H21BrClN3O4/c1-3-29-17-8-7-13(21)11-14(17)20(28)25-24-19(27)10-9-18(26)23-16-6-4-5-15(22)12(16)2/h4-8,11H,3,9-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyWRFLOFMNPFHAGP-UHFFFAOYSA-N
XLogP3.99
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.76
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 17051812
N-(3-chloro-2-methylphenyl)-4-[2-(4-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 4948709
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 3341674
N-benzyl-4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-4-oxobutanamide
CID 17353041
5-bromo-N'-[2-(2,4-dibromophenoxy)acetyl]-2-ethoxybenzohydrazide
CID 17353057
(5-bromo-2-ethoxyphenyl)-(3-chloro-2-methylphenyl)methanone
CID 107096153
methyl 3-[(5-bromo-2-ethoxybenzoyl)amino]-2-methylbenzoate
CID 17341933
N-(3-chloro-2-methylphenyl)-4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 3516306
5-bromo-2-ethoxy-N'-(2-ethoxyacetyl)benzohydrazide
CID 17140940
4-[2-(5-bromo-2-propoxybenzoyl)hydrazinyl]-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 17351757
5-bromo-2-ethoxy-N'-(2-phenylacetyl)benzohydrazide
CID 17353032

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide (CID 17353033) is 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is CCOc1ccc(Br)cc1C(=O)NNC(=O)CCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
The InChIKey is WRFLOFMNPFHAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O4/c1-3-29-17-8-7-13(21)11-14(17)20(28)25-24-19(27)10-9-18(26)23-16-6-4-5-15(22)12(16)2/h4-8,11H,3,9-10H2,1-2H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide?
4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide has a molecular weight of 482.76 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-2-ethoxybenzoyl)hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 17353033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).