2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide

C20H20Cl2N4O4 — CID 56694365

IUPAC2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H20Cl2N4O4/c21-15-4-7-19(17(22)11-15)30-13-20(27)24-23-12-14-10-16(26(28)29)5-6-18(14)25-8-2-1-3-9-25/h4-7,10-12H,1-3,8-9,13H2,(H,24,27)/b23-12+
InChIKeyCCECNWGYHKIGFV-FSJBWODESA-N
MW451.31 g/mol
LogP4.42
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide (PubChem CID 56694365) has the molecular formula C20H20Cl2N4O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
PubChem CID56694365
Molecular FormulaC20H20Cl2N4O4
Molecular Weight451.31 g/mol
Exact Mass450.09
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H20Cl2N4O4/c21-15-4-7-19(17(22)11-15)30-13-20(27)24-23-12-14-10-16(26(28)29)5-6-18(14)25-8-2-1-3-9-25/h4-7,10-12H,1-3,8-9,13H2,(H,24,27)/b23-12+
InChIKeyCCECNWGYHKIGFV-FSJBWODESA-N
XLogP4.42
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 92652307
2-(2,4-dichlorophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827964
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
2-(2,4-dichlorophenoxy)-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 1246133
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 9316822
5-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7034418

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide (CID 56694365) is 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
The InChIKey is CCECNWGYHKIGFV-FSJBWODESA-N. The full InChI is InChI=1S/C20H20Cl2N4O4/c21-15-4-7-19(17(22)11-15)30-13-20(27)24-23-12-14-10-16(26(28)29)5-6-18(14)25-8-2-1-3-9-25/h4-7,10-12H,1-3,8-9,13H2,(H,24,27)/b23-12+.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide?
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide has a molecular weight of 451.31 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 56694365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).