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

C21H20N4O5 — CID 135497964

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)c1O
InChIInChI=1S/C21H20N4O5/c1-13(23-18-9-5-7-14-6-3-4-8-17(14)18)21(27)24-22-12-15-10-16(25(28)29)11-19(30-2)20(15)26/h3-13,23,26H,1-2H3,(H,24,27)/b22-12+
InChIKeyFPVZBDAIWMKLEV-WSDLNYQXSA-N
MW408.41 g/mol
LogP3.41
Rot. Bonds7

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide (PubChem CID 135497964) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
PubChem CID135497964
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)c1O
InChIInChI=1S/C21H20N4O5/c1-13(23-18-9-5-7-14-6-3-4-8-17(14)18)21(27)24-22-12-15-10-16(25(28)29)11-19(30-2)20(15)26/h3-13,23,26H,1-2H3,(H,24,27)/b22-12+
InChIKeyFPVZBDAIWMKLEV-WSDLNYQXSA-N
XLogP3.41
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide (CID 135497964) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
The InChIKey is FPVZBDAIWMKLEV-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-13(23-18-9-5-7-14-6-3-4-8-17(14)18)21(27)24-22-12-15-10-16(25(28)29)11-19(30-2)20(15)26/h3-13,23,26H,1-2H3,(H,24,27)/b22-12+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide has a molecular weight of 408.41 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide is sourced from PubChem (CID 135497964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).