2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide

C20H22BrN3O3 — CID 3888666

IUPAC2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
SMILESCCCOc1ccccc1C=NNC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O3/c1-3-12-27-18-11-7-4-8-15(18)13-22-24-19(25)14(2)23-20(26)16-9-5-6-10-17(16)21/h4-11,13-14H,3,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJEFCAPKTLLWNBE-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.51
Rot. Bonds8

About 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide

2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide (PubChem CID 3888666) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
PubChem CID3888666
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
SMILESCCCOc1ccccc1C=NNC(=O)C(C)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H22BrN3O3/c1-3-12-27-18-11-7-4-8-15(18)13-22-24-19(25)14(2)23-20(26)16-9-5-6-10-17(16)21/h4-11,13-14H,3,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJEFCAPKTLLWNBE-UHFFFAOYSA-N
XLogP3.51
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.51
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-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3978126
2-bromo-N-[1-[2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3896973
2-(2-bromophenoxy)-N-[(2-propoxyphenyl)methylideneamino]propanamide
CID 3406377
2-bromo-N-[1-[2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3901967
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-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3939768
2-bromo-N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 135683663
2-bromo-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3903943
2-bromo-N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3450201
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2-propoxyphenyl)methylideneamino]propanamide
CID 4569895
N-[1-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3926301
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide (CID 3888666) is 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide is CCCOc1ccccc1C=NNC(=O)C(C)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide?
The InChIKey is JEFCAPKTLLWNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-3-12-27-18-11-7-4-8-15(18)13-22-24-19(25)14(2)23-20(26)16-9-5-6-10-17(16)21/h4-11,13-14H,3,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide?
2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide has a molecular weight of 432.32 g/mol, XLogP of 3.51, 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-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide is sourced from PubChem (CID 3888666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).