2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C20H21BrClN3O3 — CID 3896973

IUPAC2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCCCOc1ccc(Cl)cc1C=NNC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H21BrClN3O3/c1-3-10-28-18-9-8-15(22)11-14(18)12-23-25-19(26)13(2)24-20(27)16-6-4-5-7-17(16)21/h4-9,11-13H,3,10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyZZRJYMQIDMOLIF-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.16
Rot. Bonds8

About 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 3896973) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID3896973
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC Name2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCCCOc1ccc(Cl)cc1C=NNC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H21BrClN3O3/c1-3-10-28-18-9-8-15(22)11-14(18)12-23-25-19(26)13(2)24-20(27)16-6-4-5-7-17(16)21/h4-9,11-13H,3,10H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyZZRJYMQIDMOLIF-UHFFFAOYSA-N
XLogP4.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.16
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

2-bromo-N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3450201
2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3888666
2-bromo-N-[1-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3551447
2-bromo-N-[1-[2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3901967
2-bromo-N-[1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3978126
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
2-bromo-N-[(Z)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29147130
2-bromo-N-[1-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3939768
N-[1-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 4045134
2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 135683663
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126055864
2-bromo-N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245410

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 3896973) is 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is CCCOc1ccc(Cl)cc1C=NNC(=O)C(C)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is ZZRJYMQIDMOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-3-10-28-18-9-8-15(22)11-14(18)12-23-25-19(26)13(2)24-20(27)16-6-4-5-7-17(16)21/h4-9,11-13H,3,10H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 466.76 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 3896973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).