2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C18H18BrN3O3 — CID 3473498

IUPAC2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-12(21-18(24)15-5-3-4-6-16(15)19)17(23)22-20-11-13-7-9-14(25-2)10-8-13/h3-12H,1-2H3,(H,21,24)(H,22,23)
InChIKeyCMJDVKLRZFXAMA-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.73
Rot. Bonds6

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

2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 3473498) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID3473498
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-12(21-18(24)15-5-3-4-6-16(15)19)17(23)22-20-11-13-7-9-14(25-2)10-8-13/h3-12H,1-2H3,(H,21,24)(H,22,23)
InChIKeyCMJDVKLRZFXAMA-UHFFFAOYSA-N
XLogP2.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.73
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-[(4-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3903943
2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3998586
N-[1-(2-benzylidenehydrazinyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 3940668
2-bromo-N-[1-[2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3901967
2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4241843
2-bromo-N-[1-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4241637
2-bromo-N-[1-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3551447
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-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3428880
2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4544102
(2R)-2-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 840626
2-bromo-N-[1-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3939768

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 3473498) is 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is COc1ccc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is CMJDVKLRZFXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-12(21-18(24)15-5-3-4-6-16(15)19)17(23)22-20-11-13-7-9-14(25-2)10-8-13/h3-12H,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 404.26 g/mol, XLogP of 2.73, 6 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-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 3473498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).