N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

C17H17N3O5 — CID 6881958

IUPACN-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
SMILESCOc1cc(CC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17N3O5/c1-24-15-8-13(14(20(22)23)10-16(15)25-2)9-17(21)19-18-11-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,21)/b18-11+
InChIKeyZGAPWQNANZNNNO-WOJGMQOQSA-N
MW343.34 g/mol
LogP2.30
Rot. Bonds7

About N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide

N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (PubChem CID 6881958) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
PubChem CID6881958
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide
SMILESCOc1cc(CC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H17N3O5/c1-24-15-8-13(14(20(22)23)10-16(15)25-2)9-17(21)19-18-11-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,21)/b18-11+
InChIKeyZGAPWQNANZNNNO-WOJGMQOQSA-N
XLogP2.30
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
2-(4,5-Dimethoxy-2-nitrophenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 271292
N'-[(E)-(2-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883046
N'-(3,4-dimethoxybenzylidene)-3-nitrobenzohydrazide
CID 6894837
N'~1~,N'~7~-bis[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]heptanedihydrazide
CID 9658158
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
CID 118715801
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
3,4-Dimethoxy-N'-(4-nitrobenzylidene)benzohydrazide
CID 6868893
2-(3,4-dimethoxyphenyl)-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6883240
Benzo[1,3]dioxole-5-carboxylic acid (6-nitro-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 6900605

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide (CID 6881958) is N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide is COc1cc(CC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
The InChIKey is ZGAPWQNANZNNNO-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-24-15-8-13(14(20(22)23)10-16(15)25-2)9-17(21)19-18-11-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,19,21)/b18-11+.
What are the key properties of N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide?
N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide has a molecular weight of 343.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(4,5-dimethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 6881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).