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

C22H19N3O5 — CID 5339707

IUPACN-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19N3O5/c1-29-21-12-17(10-11-20(21)30-15-16-6-3-2-4-7-16)14-23-24-22(26)18-8-5-9-19(13-18)25(27)28/h2-14H,15H2,1H3,(H,24,26)/b23-14+
InChIKeyQNOXLZCKFCXNQW-OEAKJJBVSA-N
MW405.41 g/mol
LogP3.95
Rot. Bonds8

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

N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 5339707) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide
PubChem CID5339707
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1
InChIInChI=1S/C22H19N3O5/c1-29-21-12-17(10-11-20(21)30-15-16-6-3-2-4-7-16)14-23-24-22(26)18-8-5-9-19(13-18)25(27)28/h2-14H,15H2,1H3,(H,24,26)/b23-14+
InChIKeyQNOXLZCKFCXNQW-OEAKJJBVSA-N
XLogP3.95
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.95
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'-(4-Hydroxy-3-methoxybenzylidene)-3-nitrobenzohydrazide
CID 86261405
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylidene]-4-nitrobenzohydrazide
CID 5340838
(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
3-nitro-N'-{3-methoxy-4-[(4-methylbenzyl)oxy]benzylidene}benzohydrazide
CID 6872816
[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
N'-(2-Hydroxy-3-methoxybenzylidene)-4-nitrobenzohydrazide
CID 135648354

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide (CID 5339707) is N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide?
The InChIKey is QNOXLZCKFCXNQW-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-29-21-12-17(10-11-20(21)30-15-16-6-3-2-4-7-16)14-23-24-22(26)18-8-5-9-19(13-18)25(27)28/h2-14H,15H2,1H3,(H,24,26)/b23-14+.
What are the key properties of N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 405.41 g/mol, XLogP of 3.95, 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-phenylmethoxyphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 5339707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).