N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide

C25H22N4O4 — CID 126008480

IUPACN-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c1C
InChIInChI=1S/C25H22N4O4/c1-16-12-21(17(2)28(16)23-11-10-22(29(31)32)14-24(23)33-3)15-26-27-25(30)20-9-8-18-6-4-5-7-19(18)13-20/h4-15H,1-3H3,(H,27,30)/b26-15+
InChIKeyXFXMLIYHIBVHBB-CVKSISIWSA-N
MW442.48 g/mol
LogP4.93
Rot. Bonds6

About N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide

N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide (PubChem CID 126008480) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
PubChem CID126008480
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC NameN-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c1C
InChIInChI=1S/C25H22N4O4/c1-16-12-21(17(2)28(16)23-11-10-22(29(31)32)14-24(23)33-3)15-26-27-25(30)20-9-8-18-6-4-5-7-19(18)13-20/h4-15H,1-3H3,(H,27,30)/b26-15+
InChIKeyXFXMLIYHIBVHBB-CVKSISIWSA-N
XLogP4.93
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317
3-hydroxy-N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 3905705
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19061018
N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 1286043
4-chloro-N-[(Z)-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126199866
2-(2,4-dimethylphenyl)-N-[(Z)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92657787
N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 39428454
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838562
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 2311388
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide (CID 126008480) is N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/NC(=O)c2ccc3ccccc3c2)c1C.
What is the InChIKey of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
The InChIKey is XFXMLIYHIBVHBB-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-12-21(17(2)28(16)23-11-10-22(29(31)32)14-24(23)33-3)15-26-27-25(30)20-9-8-18-6-4-5-7-19(18)13-20/h4-15H,1-3H3,(H,27,30)/b26-15+.
What are the key properties of N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide?
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 126008480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).