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

C21H23BrClN3O3 — CID 4642275

IUPACN-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C21H23BrClN3O3/c1-4-29-18-10-7-16(22)11-15(18)12-24-26-21(28)19(13(2)3)25-20(27)14-5-8-17(23)9-6-14/h5-13,19H,4H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyIXHACCLVLIDLSV-UHFFFAOYSA-N
MW480.79 g/mol
LogP4.41
Rot. Bonds8

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

N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 4642275) has the molecular formula C21H23BrClN3O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID4642275
Molecular FormulaC21H23BrClN3O3
Molecular Weight480.79 g/mol
Exact Mass479.06
IUPAC NameN-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C21H23BrClN3O3/c1-4-29-18-10-7-16(22)11-15(18)12-24-26-21(28)19(13(2)3)25-20(27)14-5-8-17(23)9-6-14/h5-13,19H,4H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyIXHACCLVLIDLSV-UHFFFAOYSA-N
XLogP4.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.79
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3356682
N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3360795
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135683441
4-chloro-N-[1-[2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3255247
N-[1-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 135590325
N-[1-[(2Z)-2-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 6079929
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764
N-[(5-bromo-2-hexoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 3367560
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3881547
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
N-[1-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 4045134

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 4642275) is N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is IXHACCLVLIDLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3/c1-4-29-18-10-7-16(22)11-15(18)12-24-26-21(28)19(13(2)3)25-20(27)14-5-8-17(23)9-6-14/h5-13,19H,4H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 480.79 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 4642275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).