2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide

C23H20N4O4 — CID 78614394

IUPAC2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
SMILESCOc1ccc(N2Cc3ccc(C(=O)NN=Cc4ccccc4[N+](=O)[O-])cc3C2)cc1
InChIInChI=1S/C23H20N4O4/c1-31-21-10-8-20(9-11-21)26-14-18-7-6-16(12-19(18)15-26)23(28)25-24-13-17-4-2-3-5-22(17)27(29)30/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyDLQUXPMYXLGFAW-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.89
Rot. Bonds6

About 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide

2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 78614394) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
PubChem CID78614394
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
SMILESCOc1ccc(N2Cc3ccc(C(=O)NN=Cc4ccccc4[N+](=O)[O-])cc3C2)cc1
InChIInChI=1S/C23H20N4O4/c1-31-21-10-8-20(9-11-21)26-14-18-7-6-16(12-19(18)15-26)23(28)25-24-13-17-4-2-3-5-22(17)27(29)30/h2-13H,14-15H2,1H3,(H,25,28)
InChIKeyDLQUXPMYXLGFAW-UHFFFAOYSA-N
XLogP3.89
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935
2-(4-fluorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
CID 137059943
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 137122813
3-iodo-4-methoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 6117441
2-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
CID 137059736
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137076513
3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6895959
N-(4-methoxyphenyl)-N'-[(E)-(2-nitrophenyl)methylideneamino]oxamide
CID 19660912

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide (CID 78614394) is 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide is COc1ccc(N2Cc3ccc(C(=O)NN=Cc4ccccc4[N+](=O)[O-])cc3C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is DLQUXPMYXLGFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-31-21-10-8-20(9-11-21)26-14-18-7-6-16(12-19(18)15-26)23(28)25-24-13-17-4-2-3-5-22(17)27(29)30/h2-13H,14-15H2,1H3,(H,25,28).
What are the key properties of 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide?
2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 78614394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).