N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide

C17H16N4O6 — CID 96884567

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(N)=O
InChIInChI=1S/C17H16N4O6/c1-26-15-7-11(5-6-14(15)27-10-16(18)22)9-19-20-17(23)12-3-2-4-13(8-12)21(24)25/h2-9H,10H2,1H3,(H2,18,22)(H,20,23)/b19-9+
InChIKeyWUQSFZFIQUAPSE-DJKKODMXSA-N
MW372.34 g/mol
LogP1.23
Rot. Bonds8

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 96884567) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
PubChem CID96884567
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(N)=O
InChIInChI=1S/C17H16N4O6/c1-26-15-7-11(5-6-14(15)27-10-16(18)22)9-19-20-17(23)12-3-2-4-13(8-12)21(24)25/h2-9H,10H2,1H3,(H2,18,22)(H,20,23)/b19-9+
InChIKeyWUQSFZFIQUAPSE-DJKKODMXSA-N
XLogP1.23
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
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-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126270832
N-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 6872852
N-[(Z)-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 124544835
N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3667452
[2-methoxy-4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 3346721
4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826
N-[(E)-[3-methoxy-4-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 126071863
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide (CID 96884567) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC(N)=O.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is WUQSFZFIQUAPSE-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-26-15-7-11(5-6-14(15)27-10-16(18)22)9-19-20-17(23)12-3-2-4-13(8-12)21(24)25/h2-9H,10H2,1H3,(H2,18,22)(H,20,23)/b19-9+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 372.34 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 96884567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).