3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C19H19Br2N3O3 — CID 51061124

IUPAC3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H19Br2N3O3/c1-2-8-27-17-7-6-16(21)10-14(17)11-23-24-18(25)12-22-19(26)13-4-3-5-15(20)9-13/h3-7,9-11H,2,8,12H2,1H3,(H,22,26)(H,24,25)/b23-11+
InChIKeyDTLKRGJLVSADSD-FOKLQQMPSA-N
MW497.19 g/mol
LogP3.88
Rot. Bonds8

About 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 51061124) has the molecular formula C19H19Br2N3O3 and a molecular weight of 497.19 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID51061124
Molecular FormulaC19H19Br2N3O3
Molecular Weight497.19 g/mol
Exact Mass494.98
IUPAC Name3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H19Br2N3O3/c1-2-8-27-17-7-6-16(21)10-14(17)11-23-24-18(25)12-22-19(26)13-4-3-5-15(20)9-13/h3-7,9-11H,2,8,12H2,1H3,(H,22,26)(H,24,25)/b23-11+
InChIKeyDTLKRGJLVSADSD-FOKLQQMPSA-N
XLogP3.88
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.19
LogP ≤ 53.88
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-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51060854
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
3-bromo-N-[2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3871550
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4636981
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716
[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3764467
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 51061124) is 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is DTLKRGJLVSADSD-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H19Br2N3O3/c1-2-8-27-17-7-6-16(21)10-14(17)11-23-24-18(25)12-22-19(26)13-4-3-5-15(20)9-13/h3-7,9-11H,2,8,12H2,1H3,(H,22,26)(H,24,25)/b23-11+.
What are the key properties of 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 497.19 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 51061124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).