2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C19H20BrN3O3 — CID 4241843

IUPAC2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)cc(C)c1O
InChIInChI=1S/C19H20BrN3O3/c1-11-8-14(9-12(2)17(11)24)10-21-23-18(25)13(3)22-19(26)15-6-4-5-7-16(15)20/h4-10,13,24H,1-3H3,(H,22,26)(H,23,25)
InChIKeyYXLBQAXWQRNLRT-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.04
Rot. Bonds5

About 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 4241843) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID4241843
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)cc(C)c1O
InChIInChI=1S/C19H20BrN3O3/c1-11-8-14(9-12(2)17(11)24)10-21-23-18(25)13(3)22-19(26)15-6-4-5-7-16(15)20/h4-10,13,24H,1-3H3,(H,22,26)(H,23,25)
InChIKeyYXLBQAXWQRNLRT-UHFFFAOYSA-N
XLogP3.04
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3998586
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-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3939768
2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3473498
2-bromo-N-[2-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4216043
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-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4544102
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-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3428880
2-bromo-N-[1-oxo-1-[2-[(2-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 3888666

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 4241843) is 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is Cc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)cc(C)c1O.
What is the InChIKey of 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is YXLBQAXWQRNLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-11-8-14(9-12(2)17(11)24)10-21-23-18(25)13(3)22-19(26)15-6-4-5-7-16(15)20/h4-10,13,24H,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 418.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 4241843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).