4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide

C21H23BrClN3O4 — CID 4955915

IUPAC4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
SMILESCCCCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1Br
InChIInChI=1S/C21H23BrClN3O4/c1-2-3-12-30-18-9-8-14(13-15(18)22)21(29)26-25-20(28)11-10-19(27)24-17-7-5-4-6-16(17)23/h4-9,13H,2-3,10-12H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyLXXMJYFJGXBEQR-UHFFFAOYSA-N
MW496.79 g/mol
LogP4.46
Rot. Bonds9

About 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide

4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (PubChem CID 4955915) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
PubChem CID4955915
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC Name4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
SMILESCCCCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1Br
InChIInChI=1S/C21H23BrClN3O4/c1-2-3-12-30-18-9-8-14(13-15(18)22)21(29)26-25-20(28)11-10-19(27)24-17-7-5-4-6-16(17)23/h4-9,13H,2-3,10-12H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyLXXMJYFJGXBEQR-UHFFFAOYSA-N
XLogP4.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-butoxy-N'-(2-chlorobenzoyl)benzohydrazide
CID 4955884
4-[2-(3-bromobenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 54790870
4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5120993
3-bromo-N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-hexoxybenzohydrazide
CID 4959624
N-(2-chlorophenyl)-4-[2-[4-(2-ethoxyethoxy)benzoyl]hydrazinyl]-4-oxobutanamide
CID 17112771
3-bromo-4-hexoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4959610
methyl N-[(3-bromo-4-butoxybenzoyl)amino]carbamate
CID 4955902
3-bromo-N'-[2-(4-chlorophenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4959603
4-[2-(3-butoxybenzoyl)hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4956746
3-bromo-N'-(2-chlorobenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356627
3-bromo-N'-(2-ethoxyacetyl)-4-hexoxybenzohydrazide
CID 17140929
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (CID 4955915) is 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is CCCCOc1ccc(C(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1Br.
What is the InChIKey of 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The InChIKey is LXXMJYFJGXBEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-2-3-12-30-18-9-8-14(13-15(18)22)21(29)26-25-20(28)11-10-19(27)24-17-7-5-4-6-16(17)23/h4-9,13H,2-3,10-12H2,1H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide has a molecular weight of 496.79 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-butoxybenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 4955915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).