2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C25H24BrN3O4 — CID 4241637

IUPAC2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H24BrN3O4/c1-17(28-25(31)20-10-6-7-11-21(20)26)24(30)29-27-15-19-12-13-22(23(14-19)32-2)33-16-18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyUQYWVOWGCBIFRP-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.31
Rot. Bonds9

About 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 4241637) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID4241637
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC Name2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H24BrN3O4/c1-17(28-25(31)20-10-6-7-11-21(20)26)24(30)29-27-15-19-12-13-22(23(14-19)32-2)33-16-18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyUQYWVOWGCBIFRP-UHFFFAOYSA-N
XLogP4.31
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.31
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

2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3428880
2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
2-bromo-N-[1-oxo-1-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3978126
2-hydroxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6291203
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3473498
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3636874
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
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-[(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
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylbutanamide
CID 5058487

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 4241637) is 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is COc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)ccc1OCc1ccccc1.
What is the InChIKey of 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is UQYWVOWGCBIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-17(28-25(31)20-10-6-7-11-21(20)26)24(30)29-27-15-19-12-13-22(23(14-19)32-2)33-16-18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 510.39 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 4241637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).