N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide

C17H17N3O5 — CID 135706720

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
SMILESCOc1cc(/C=N/NC(=O)CCc2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17N3O5/c1-25-15-10-13(9-14(17(15)22)20(23)24)11-18-19-16(21)8-7-12-5-3-2-4-6-12/h2-6,9-11,22H,7-8H2,1H3,(H,19,21)/b18-11+
InChIKeyDPGLFDLZZANNTD-WOJGMQOQSA-N
MW343.34 g/mol
LogP2.39
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide (PubChem CID 135706720) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
PubChem CID135706720
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide
SMILESCOc1cc(/C=N/NC(=O)CCc2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17N3O5/c1-25-15-10-13(9-14(17(15)22)20(23)24)11-18-19-16(21)8-7-12-5-3-2-4-6-12/h2-6,9-11,22H,7-8H2,1H3,(H,19,21)/b18-11+
InChIKeyDPGLFDLZZANNTD-WOJGMQOQSA-N
XLogP2.39
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 135412189
N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-1,3-benzodioxole-5-carbohydrazide
CID 135426215
2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
CID 135608138
(E)-N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 135683907
N'-(3-hydroxy-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 6868965
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
CID 135401288
[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 135460439
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 135464691
2-hydroxy-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2,2-diphenylacetohydrazide
CID 135613280
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide (CID 135706720) is N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide is COc1cc(/C=N/NC(=O)CCc2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide?
The InChIKey is DPGLFDLZZANNTD-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-25-15-10-13(9-14(17(15)22)20(23)24)11-18-19-16(21)8-7-12-5-3-2-4-6-12/h2-6,9-11,22H,7-8H2,1H3,(H,19,21)/b18-11+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide?
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide has a molecular weight of 343.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 135706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).