N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C25H31BrClN3O4 — CID 6079929

IUPACN-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCCCCOc1c(Br)cc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OCC
InChIInChI=1S/C25H31BrClN3O4/c1-5-7-12-34-23-20(26)13-17(14-21(23)33-6-2)15-28-30-25(32)22(16(3)4)29-24(31)18-8-10-19(27)11-9-18/h8-11,13-16,22H,5-7,12H2,1-4H3,(H,29,31)(H,30,32)/b28-15-
InChIKeySOAIPVYXWUJMPG-MBTHVWNTSA-N
MW552.90 g/mol
LogP5.58
Rot. Bonds12

About N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 6079929) has the molecular formula C25H31BrClN3O4 and a molecular weight of 552.90 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID6079929
Molecular FormulaC25H31BrClN3O4
Molecular Weight552.90 g/mol
Exact Mass551.12
IUPAC NameN-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCCCCOc1c(Br)cc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OCC
InChIInChI=1S/C25H31BrClN3O4/c1-5-7-12-34-23-20(26)13-17(14-21(23)33-6-2)15-28-30-25(32)22(16(3)4)29-24(31)18-8-10-19(27)11-9-18/h8-11,13-16,22H,5-7,12H2,1-4H3,(H,29,31)(H,30,32)/b28-15-
InChIKeySOAIPVYXWUJMPG-MBTHVWNTSA-N
XLogP5.58
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4034931
N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 6148232
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 4637319
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
N-[1-[2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3562687
N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 3878357
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 135716613

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 6079929) is N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CCCCOc1c(Br)cc(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)cc1OCC.
What is the InChIKey of N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is SOAIPVYXWUJMPG-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H31BrClN3O4/c1-5-7-12-34-23-20(26)13-17(14-21(23)33-6-2)15-28-30-25(32)22(16(3)4)29-24(31)18-8-10-19(27)11-9-18/h8-11,13-16,22H,5-7,12H2,1-4H3,(H,29,31)(H,30,32)/b28-15-.
What are the key properties of N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 552.90 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 6079929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).