N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide

C19H20BrN3O4 — CID 6877091

IUPACN-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C19H20BrN3O4/c1-12-4-6-13(7-5-12)19(25)21-11-18(24)23-22-10-14-8-15(20)17(27-3)9-16(14)26-2/h4-10H,11H2,1-3H3,(H,21,25)(H,23,24)/b22-10+
InChIKeyPTMHLIVSHCCXCO-LSHDLFTRSA-N
MW434.29 g/mol
LogP2.65
Rot. Bonds7

About N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide

N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide (PubChem CID 6877091) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
PubChem CID6877091
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C19H20BrN3O4/c1-12-4-6-13(7-5-12)19(25)21-11-18(24)23-22-10-14-8-15(20)17(27-3)9-16(14)26-2/h4-10H,11H2,1-3H3,(H,21,25)(H,23,24)/b22-10+
InChIKeyPTMHLIVSHCCXCO-LSHDLFTRSA-N
XLogP2.65
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
N-[2-[(2E)-2-[(2-bromo-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 51061390
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
4-methyl-N-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3859238
4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3330849
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 98097976
N-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methoxybenzamide
CID 5178952
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 3859843
3-bromo-4-methoxy-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]benzamide
CID 24673626
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 43948527

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide (CID 6877091) is N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide is COc1cc(OC)c(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)cc1Br.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide?
The InChIKey is PTMHLIVSHCCXCO-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-12-4-6-13(7-5-12)19(25)21-11-18(24)23-22-10-14-8-15(20)17(27-3)9-16(14)26-2/h4-10H,11H2,1-3H3,(H,21,25)(H,23,24)/b22-10+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide?
N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide has a molecular weight of 434.29 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 6877091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).