N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide

C23H21N3O5 — CID 6872816

IUPACN-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H21N3O5/c1-16-6-8-17(9-7-16)15-31-21-11-10-18(12-22(21)30-2)14-24-25-23(27)19-4-3-5-20(13-19)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)/b24-14+
InChIKeyRPWQOLKOIURRNH-ZVHZXABRSA-N
MW419.44 g/mol
LogP4.25
Rot. Bonds8

About N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 6872816) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID6872816
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H21N3O5/c1-16-6-8-17(9-7-16)15-31-21-11-10-18(12-22(21)30-2)14-24-25-23(27)19-4-3-5-20(13-19)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)/b24-14+
InChIKeyRPWQOLKOIURRNH-ZVHZXABRSA-N
XLogP4.25
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.25
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'}

Analyze N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
(Z)-N'-(1-(4-nitrophenyl)ethylidene)-2,3-dihydrobenzo[b][1,4]dioxine-6-carbohydrazide
CID 5400900
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 6872491
[2-methoxy-6-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872610
[2-methoxy-5-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872854
5-(2-{3-Nitrobenzoyl}carbohydrazonoyl)-2-methoxyphenyl 4-methylbenzenesulfonate
CID 6872864
3-[(2E)-2-[(4-Benzoyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9653493
4-Hydroxy-3-nitro-benzoic acid [1-[4-(4-isopropyl-benzyloxy)-3,5-dimethoxy-phenyl]-meth-(E)-ylidene]-hydrazide
CID 44373527
3,4,5-Trimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6861410
[2-Methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] benzoate
CID 305109
4-ethoxy-N'-{2-nitrobenzylidene}benzohydrazide
CID 5332371

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 6872816) is N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is RPWQOLKOIURRNH-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-16-6-8-17(9-7-16)15-31-21-11-10-18(12-22(21)30-2)14-24-25-23(27)19-4-3-5-20(13-19)26(28)29/h3-14H,15H2,1-2H3,(H,25,27)/b24-14+.
What are the key properties of N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 419.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6872816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).