N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

C27H26BrN3O5 — CID 4020104

IUPACN-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H26BrN3O5/c1-17(2)25(30-26(32)20-9-11-23-24(13-20)36-16-35-23)27(33)31-29-14-19-8-10-22(21(28)12-19)34-15-18-6-4-3-5-7-18/h3-14,17,25H,15-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyPUXNLPYQHLCLJD-UHFFFAOYSA-N
MW552.43 g/mol
LogP4.66
Rot. Bonds9

About N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4020104) has the molecular formula C27H26BrN3O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID4020104
Molecular FormulaC27H26BrN3O5
Molecular Weight552.43 g/mol
Exact Mass551.11
IUPAC NameN-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H26BrN3O5/c1-17(2)25(30-26(32)20-9-11-23-24(13-20)36-16-35-23)27(33)31-29-14-19-8-10-22(21(28)12-19)34-15-18-6-4-3-5-7-18/h3-14,17,25H,15-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyPUXNLPYQHLCLJD-UHFFFAOYSA-N
XLogP4.66
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4317979
N-[1-[2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3973792
N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3625204
N-[1-[(2Z)-2-benzylidenehydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6271321
N-[(2R)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7935791
N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4310132
2-(1,3-benzodioxol-5-yl)-N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 21379908
N-[1-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3620036
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3479294
N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3946047
N-[1-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3651840

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 4020104) is N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is CC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)NN=Cc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PUXNLPYQHLCLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O5/c1-17(2)25(30-26(32)20-9-11-23-24(13-20)36-16-35-23)27(33)31-29-14-19-8-10-22(21(28)12-19)34-15-18-6-4-3-5-7-18/h3-14,17,25H,15-16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 552.43 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4020104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).