N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide

C18H18N4O6 — CID 4684439

IUPACN-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O6/c1-2-28-14-6-4-13(5-7-14)20-17(24)10-18(25)21-19-11-12-3-8-16(23)15(9-12)22(26)27/h3-9,11,23H,2,10H2,1H3,(H,20,24)(H,21,25)
InChIKeyMEKIEODDXMYLIN-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.18
Rot. Bonds8

About N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide

N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide (PubChem CID 4684439) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
PubChem CID4684439
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC NameN-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O6/c1-2-28-14-6-4-13(5-7-14)20-17(24)10-18(25)21-19-11-12-3-8-16(23)15(9-12)22(26)27/h3-9,11,23H,2,10H2,1H3,(H,20,24)(H,21,25)
InChIKeyMEKIEODDXMYLIN-UHFFFAOYSA-N
XLogP2.18
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135842138
2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137151796
4-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
N-(4-ethoxyphenyl)-N'-[(3-nitro-4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4044793
N-(4-ethoxyphenyl)-N'-[(3-hydroxyphenyl)methylideneamino]propanediamide
CID 4299291
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-phenoxyacetamide
CID 136699135
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4527998
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4011727
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 135821567

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide (CID 4684439) is N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
The InChIKey is MEKIEODDXMYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-2-28-14-6-4-13(5-7-14)20-17(24)10-18(25)21-19-11-12-3-8-16(23)15(9-12)22(26)27/h3-9,11,23H,2,10H2,1H3,(H,20,24)(H,21,25).
What are the key properties of N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide has a molecular weight of 386.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4684439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).