N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

C22H18N4O5 — CID 46496256

IUPACN-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N4O5/c1-31-20-8-3-2-5-17(20)14-23-25-22(28)15-9-11-18(12-10-15)24-21(27)16-6-4-7-19(13-16)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyRWZPUDLRAYCTBL-OEAKJJBVSA-N
MW418.41 g/mol
LogP3.62
Rot. Bonds7

About N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 46496256) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID46496256
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC NameN-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESCOc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N4O5/c1-31-20-8-3-2-5-17(20)14-23-25-22(28)15-9-11-18(12-10-15)24-21(27)16-6-4-7-19(13-16)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyRWZPUDLRAYCTBL-OEAKJJBVSA-N
XLogP3.62
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
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

3-(4-methoxyphenyl)-1-(3-nitrobenzoyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 2873609
4-{2-[({4-Nitrobenzoyl}amino)acetyl]carbohydrazonoyl}phenyl benzoate
CID 6016188
Benzoic acid 2-{[4-(2,2-dimethyl-propionylamino)-benzoyl]-hydrazonomethyl}-phenyl ester
CID 6871624
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6871636
2-bromo-N-(4-{[2-(2-methoxybenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 6876667
2-[4-(Benzoyl-hydrazonomethyl)-phenoxy]-N-(4-nitro-phenyl)-acetamide
CID 9593398
N-[4-(N-{3-nitrobenzoyl}ethanehydrazonoyl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 9618049
N-(4-{[2-({5-nitro-2-furyl}methylene)hydrazino]carbonyl}phenyl)butanamide
CID 9635063
4-[2-(3-hydroxybenzylidene)hydrazino]-3-nitro-N-(4-methylphenyl)benzamide
CID 9648076
N-[4-({2-[2-(benzyloxy)benzylidene]hydrazino}carbonyl)phenyl]acetamide
CID 9675037
4-nitro-N'-[(E)-(4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide
CID 9678027
N-(4-{N'-[(E)-(3-Hydroxyphenyl)methylidene]hydrazinecarbonyl}phenyl)-3-nitrobenzamide
CID 46496335

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (CID 46496256) is N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is RWZPUDLRAYCTBL-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-31-20-8-3-2-5-17(20)14-23-25-22(28)15-9-11-18(12-10-15)24-21(27)16-6-4-7-19(13-16)26(29)30/h2-14H,1H3,(H,24,27)(H,25,28)/b23-14+.
What are the key properties of N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 418.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-(2-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46496256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).