N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C21H24N4O6 — CID 126118156

IUPACN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O6/c1-29-19-12-17(24-9-5-6-10-24)20(30-2)11-15(19)13-22-23-21(26)14-31-18-8-4-3-7-16(18)25(27)28/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,26)/b22-13+
InChIKeyCOQUVBSSQZACML-LPYMAVHISA-N
MW428.45 g/mol
LogP2.74
Rot. Bonds9

About N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 126118156) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID126118156
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC NameN-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O6/c1-29-19-12-17(24-9-5-6-10-24)20(30-2)11-15(19)13-22-23-21(26)14-31-18-8-4-3-7-16(18)25(27)28/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,26)/b22-13+
InChIKeyCOQUVBSSQZACML-LPYMAVHISA-N
XLogP2.74
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136773662
2-(2-nitrophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5457712
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126252924
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136757938
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332490
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1104437
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7027645
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1138089
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 136664097
2-(2-nitrophenoxy)-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 9467219
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7332460

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 126118156) is N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide is COc1cc(N2CCCC2)c(OC)cc1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is COQUVBSSQZACML-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N4O6/c1-29-19-12-17(24-9-5-6-10-24)20(30-2)11-15(19)13-22-23-21(26)14-31-18-8-4-3-7-16(18)25(27)28/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,26)/b22-13+.
What are the key properties of N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 428.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 126118156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).