3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C24H22N4O7 — CID 171135919

IUPAC3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H22N4O7/c1-33-20-11-15(12-21(34-2)22(20)35-3)14-25-27-24(30)16-7-9-18(10-8-16)26-23(29)17-5-4-6-19(13-17)28(31)32/h4-14H,1-3H3,(H,26,29)(H,27,30)
InChIKeyOTFIFYKNLRXMMP-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.64
Rot. Bonds9

About 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 171135919) has the molecular formula C24H22N4O7 and a molecular weight of 478.46 g/mol. Its IUPAC name is 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID171135919
Molecular FormulaC24H22N4O7
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H22N4O7/c1-33-20-11-15(12-21(34-2)22(20)35-3)14-25-27-24(30)16-7-9-18(10-8-16)26-23(29)17-5-4-6-19(13-17)28(31)32/h4-14H,1-3H3,(H,26,29)(H,27,30)
InChIKeyOTFIFYKNLRXMMP-UHFFFAOYSA-N
XLogP3.64
TPSA141.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 110509146
N-[4-[[(Z)-(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435606
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126261536
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126230578

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 171135919) is 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1cc(C=NNC(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC.
What is the InChIKey of 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is OTFIFYKNLRXMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7/c1-33-20-11-15(12-21(34-2)22(20)35-3)14-25-27-24(30)16-7-9-18(10-8-16)26-23(29)17-5-4-6-19(13-17)28(31)32/h4-14H,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 478.46 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 171135919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).