3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide

C19H21N3O4 — CID 7676203

IUPAC3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
SMILESCCCCCOc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O4/c1-2-3-4-12-26-18-10-8-15(9-11-18)14-20-21-19(23)16-6-5-7-17(13-16)22(24)25/h5-11,13-14H,2-4,12H2,1H3,(H,21,23)/b20-14-
InChIKeyWLTJWNFZOKDUMY-ZHZULCJRSA-N
MW355.39 g/mol
LogP3.93
Rot. Bonds9

About 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide

3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide (PubChem CID 7676203) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
PubChem CID7676203
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
SMILESCCCCCOc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O4/c1-2-3-4-12-26-18-10-8-15(9-11-18)14-20-21-19(23)16-6-5-7-17(13-16)22(24)25/h5-11,13-14H,2-4,12H2,1H3,(H,21,23)/b20-14-
InChIKeyWLTJWNFZOKDUMY-ZHZULCJRSA-N
XLogP3.93
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3667452
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-(4-nitrophenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889041
4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 3896584
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide (CID 7676203) is 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide is CCCCCOc1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide?
The InChIKey is WLTJWNFZOKDUMY-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-3-4-12-26-18-10-8-15(9-11-18)14-20-21-19(23)16-6-5-7-17(13-16)22(24)25/h5-11,13-14H,2-4,12H2,1H3,(H,21,23)/b20-14-.
What are the key properties of 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide?
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide has a molecular weight of 355.39 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 7676203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).