N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide

C18H20N4O5 — CID 135497963

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O
InChIInChI=1S/C18H20N4O5/c1-11-5-4-6-14(7-11)20-12(2)18(24)21-19-10-13-8-15(22(25)26)9-16(27-3)17(13)23/h4-10,12,20,23H,1-3H3,(H,21,24)/b19-10+
InChIKeyKXLJKBITUDJTMG-VXLYETTFSA-N
MW372.38 g/mol
LogP2.57
Rot. Bonds7

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide (PubChem CID 135497963) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide
PubChem CID135497963
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O
InChIInChI=1S/C18H20N4O5/c1-11-5-4-6-14(7-11)20-12(2)18(24)21-19-10-13-8-15(22(25)26)9-16(27-3)17(13)23/h4-10,12,20,23H,1-3H3,(H,21,24)/b19-10+
InChIKeyKXLJKBITUDJTMG-VXLYETTFSA-N
XLogP2.57
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.57
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-(3-methylanilino)propanamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide (CID 135497963) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide?
The InChIKey is KXLJKBITUDJTMG-VXLYETTFSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-11-5-4-6-14(7-11)20-12(2)18(24)21-19-10-13-8-15(22(25)26)9-16(27-3)17(13)23/h4-10,12,20,23H,1-3H3,(H,21,24)/b19-10+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)propanamide has a molecular weight of 372.38 g/mol, XLogP of 2.57, 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-(3-methylanilino)propanamide is sourced from PubChem (CID 135497963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).