N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide

C24H22N4O6 — CID 25237170

IUPACN-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O
InChIInChI=1S/C24H22N4O6/c1-15-11-17(8-9-20(15)28(31)32)24(30)27-26-13-16-7-10-21(33-2)18(12-16)14-34-22-6-4-3-5-19(22)23(25)29/h3-13H,14H2,1-2H3,(H2,25,29)(H,27,30)/b26-13-
InChIKeyWFXXEAULVULCQX-ZMFRSBBQSA-N
MW462.46 g/mol
LogP3.35
Rot. Bonds9

About N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide

N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 25237170) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide
PubChem CID25237170
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC NameN-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide
SMILESCOc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O
InChIInChI=1S/C24H22N4O6/c1-15-11-17(8-9-20(15)28(31)32)24(30)27-26-13-16-7-10-21(33-2)18(12-16)14-34-22-6-4-3-5-19(22)23(25)29/h3-13H,14H2,1-2H3,(H2,25,29)(H,27,30)/b26-13-
InChIKeyWFXXEAULVULCQX-ZMFRSBBQSA-N
XLogP3.35
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide (CID 25237170) is N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide is COc1ccc(/C=N\NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1COc1ccccc1C(N)=O.
What is the InChIKey of N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide?
The InChIKey is WFXXEAULVULCQX-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-15-11-17(8-9-20(15)28(31)32)24(30)27-26-13-16-7-10-21(33-2)18(12-16)14-34-22-6-4-3-5-19(22)23(25)29/h3-13H,14H2,1-2H3,(H2,25,29)(H,27,30)/b26-13-.
What are the key properties of N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide?
N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 462.46 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 25237170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).