3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide

C18H17BrN2O3 — CID 137149844

IUPAC3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cccc(Br)c2)cc(OC)c1O
InChIInChI=1S/C18H17BrN2O3/c1-3-5-13-8-12(9-16(24-2)17(13)22)11-20-21-18(23)14-6-4-7-15(19)10-14/h3-4,6-11,22H,1,5H2,2H3,(H,21,23)/b20-11+
InChIKeyWMAXEDKEGWOIGI-RGVLZGJSSA-N
MW389.25 g/mol
LogP3.66
Rot. Bonds6

About 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide

3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide (PubChem CID 137149844) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
PubChem CID137149844
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cccc(Br)c2)cc(OC)c1O
InChIInChI=1S/C18H17BrN2O3/c1-3-5-13-8-12(9-16(24-2)17(13)22)11-20-21-18(23)14-6-4-7-15(19)10-14/h3-4,6-11,22H,1,5H2,2H3,(H,21,23)/b20-11+
InChIKeyWMAXEDKEGWOIGI-RGVLZGJSSA-N
XLogP3.66
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
3-bromo-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136865713
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173917
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135504491
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163
3-bromo-N-[(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 71951596
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide (CID 137149844) is 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide is C=CCc1cc(/C=N/NC(=O)c2cccc(Br)c2)cc(OC)c1O.
What is the InChIKey of 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide?
The InChIKey is WMAXEDKEGWOIGI-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-3-5-13-8-12(9-16(24-2)17(13)22)11-20-21-18(23)14-6-4-7-15(19)10-14/h3-4,6-11,22H,1,5H2,2H3,(H,21,23)/b20-11+.
What are the key properties of 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide?
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide has a molecular weight of 389.25 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137149844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).