N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide

C17H17N3O5 — CID 5339753

IUPACN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17N3O5/c1-11(13-6-9-15(24-2)16(10-13)25-3)18-19-17(21)12-4-7-14(8-5-12)20(22)23/h4-10H,1-3H3,(H,19,21)/b18-11-
InChIKeyLEINHSILSFUPIJ-WQRHYEAKSA-N
MW343.34 g/mol
LogP2.77
Rot. Bonds6

About N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide

N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide (PubChem CID 5339753) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
PubChem CID5339753
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC NameN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17N3O5/c1-11(13-6-9-15(24-2)16(10-13)25-3)18-19-17(21)12-4-7-14(8-5-12)20(22)23/h4-10H,1-3H3,(H,19,21)/b18-11-
InChIKeyLEINHSILSFUPIJ-WQRHYEAKSA-N
XLogP2.77
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.77
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-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
CID 9014893
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 4185393
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
CID 135615299

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide (CID 5339753) is N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide is COc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide?
The InChIKey is LEINHSILSFUPIJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11(13-6-9-15(24-2)16(10-13)25-3)18-19-17(21)12-4-7-14(8-5-12)20(22)23/h4-10H,1-3H3,(H,19,21)/b18-11-.
What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide?
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 5339753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).