3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide

C22H27N3O6 — CID 6055861

IUPAC3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
SMILESCCOc1cc(C(=O)N/N=C(/C)c2ccc(C)c([N+](=O)[O-])c2)cc(OCC)c1OCC
InChIInChI=1S/C22H27N3O6/c1-6-29-19-12-17(13-20(30-7-2)21(19)31-8-3)22(26)24-23-15(5)16-10-9-14(4)18(11-16)25(27)28/h9-13H,6-8H2,1-5H3,(H,24,26)/b23-15-
InChIKeyZGJHOSOZXOTOAT-HAHDFKILSA-N
MW429.47 g/mol
LogP4.25
Rot. Bonds10

About 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide

3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide (PubChem CID 6055861) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
PubChem CID6055861
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
SMILESCCOc1cc(C(=O)N/N=C(/C)c2ccc(C)c([N+](=O)[O-])c2)cc(OCC)c1OCC
InChIInChI=1S/C22H27N3O6/c1-6-29-19-12-17(13-20(30-7-2)21(19)31-8-3)22(26)24-23-15(5)16-10-9-14(4)18(11-16)25(27)28/h9-13H,6-8H2,1-5H3,(H,24,26)/b23-15-
InChIKeyZGJHOSOZXOTOAT-HAHDFKILSA-N
XLogP4.25
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
N-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 6272511
3,4,5-triethoxy-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]benzamide
CID 3718576
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
CID 4097722
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6034623
2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6145272
3,4,5-triethoxy-N-[1-(4-methylphenyl)propylideneamino]benzamide
CID 4109578
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide (CID 6055861) is 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide is CCOc1cc(C(=O)N/N=C(/C)c2ccc(C)c([N+](=O)[O-])c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
The InChIKey is ZGJHOSOZXOTOAT-HAHDFKILSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-6-29-19-12-17(13-20(30-7-2)21(19)31-8-3)22(26)24-23-15(5)16-10-9-14(4)18(11-16)25(27)28/h9-13H,6-8H2,1-5H3,(H,24,26)/b23-15-.
What are the key properties of 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide?
3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide has a molecular weight of 429.47 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide is sourced from PubChem (CID 6055861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).