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

C17H16N4O6 — CID 135842138

IUPACN'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N4O6/c1-27-13-5-3-12(4-6-13)19-16(23)9-17(24)20-18-10-11-2-7-15(22)14(8-11)21(25)26/h2-8,10,22H,9H2,1H3,(H,19,23)(H,20,24)/b18-10+
InChIKeyBHFVJGMEBTVVLU-VCHYOVAHSA-N
MW372.34 g/mol
LogP1.79
Rot. Bonds7

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

N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (PubChem CID 135842138) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
PubChem CID135842138
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC NameN'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
SMILESCOc1ccc(NC(=O)CC(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N4O6/c1-27-13-5-3-12(4-6-13)19-16(23)9-17(24)20-18-10-11-2-7-15(22)14(8-11)21(25)26/h2-8,10,22H,9H2,1H3,(H,19,23)(H,20,24)/b18-10+
InChIKeyBHFVJGMEBTVVLU-VCHYOVAHSA-N
XLogP1.79
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.79
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-(4-ethoxyphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 4684439
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 135821567
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135606424
2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137151796
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3653365
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788584
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide (CID 135842138) is N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is COc1ccc(NC(=O)CC(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
The InChIKey is BHFVJGMEBTVVLU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-27-13-5-3-12(4-6-13)19-16(23)9-17(24)20-18-10-11-2-7-15(22)14(8-11)21(25)26/h2-8,10,22H,9H2,1H3,(H,19,23)(H,20,24)/b18-10+.
What are the key properties of N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide?
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide has a molecular weight of 372.34 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide is sourced from PubChem (CID 135842138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).