N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide

C20H20BrN3O4 — CID 5136031

IUPACN-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
SMILESC=CCc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc(OC)c1O
InChIInChI=1S/C20H20BrN3O4/c1-3-6-14-9-13(10-17(28-2)20(14)27)12-22-24-19(26)11-18(25)23-16-8-5-4-7-15(16)21/h3-5,7-10,12,27H,1,6,11H2,2H3,(H,23,25)(H,24,26)
InChIKeyUSTXHCVZGRXLMQ-UHFFFAOYSA-N
MW446.30 g/mol
LogP3.37
Rot. Bonds8

About N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide

N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide (PubChem CID 5136031) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
PubChem CID5136031
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC NameN-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
SMILESC=CCc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc(OC)c1O
InChIInChI=1S/C20H20BrN3O4/c1-3-6-14-9-13(10-17(28-2)20(14)27)12-22-24-19(26)11-18(25)23-16-8-5-4-7-15(16)21/h3-5,7-10,12,27H,1,6,11H2,2H3,(H,23,25)(H,24,26)
InChIKeyUSTXHCVZGRXLMQ-UHFFFAOYSA-N
XLogP3.37
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
CID 4561399
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4555276
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 137149844
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 135625822
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide (CID 5136031) is N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide is C=CCc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Br)cc(OC)c1O.
What is the InChIKey of N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
The InChIKey is USTXHCVZGRXLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-3-6-14-9-13(10-17(28-2)20(14)27)12-22-24-19(26)11-18(25)23-16-8-5-4-7-15(16)21/h3-5,7-10,12,27H,1,6,11H2,2H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide?
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide has a molecular weight of 446.30 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5136031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).