N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide

C20H18N4O5 — CID 135641791

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2cccc3ccccc23)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H18N4O5/c1-29-18-10-13(9-17(20(18)26)24(27)28)11-22-23-19(25)12-21-16-8-4-6-14-5-2-3-7-15(14)16/h2-11,21,26H,12H2,1H3,(H,23,25)/b22-11+
InChIKeyFXMLFGJGTUCZII-SSDVNMTOSA-N
MW394.39 g/mol
LogP3.02
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide (PubChem CID 135641791) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
PubChem CID135641791
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2cccc3ccccc23)cc([N+](=O)[O-])c1O
InChIInChI=1S/C20H18N4O5/c1-29-18-10-13(9-17(20(18)26)24(27)28)11-22-23-19(25)12-21-16-8-4-6-14-5-2-3-7-15(14)16/h2-11,21,26H,12H2,1H3,(H,23,25)/b22-11+
InChIKeyFXMLFGJGTUCZII-SSDVNMTOSA-N
XLogP3.02
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 6897427
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135827937
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methoxyanilino)acetamide
CID 135725870
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 3975909
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 3874837
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
N-[(3-iodo-4-methoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 1246283
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
2-(2-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135726553
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 137122829
3-hydroxy-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135673815

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide (CID 135641791) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide is COc1cc(/C=N/NC(=O)CNc2cccc3ccccc23)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
The InChIKey is FXMLFGJGTUCZII-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-29-18-10-13(9-17(20(18)26)24(27)28)11-22-23-19(25)12-21-16-8-4-6-14-5-2-3-7-15(14)16/h2-11,21,26H,12H2,1H3,(H,23,25)/b22-11+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide has a molecular weight of 394.39 g/mol, XLogP of 3.02, 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-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide is sourced from PubChem (CID 135641791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).