N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide

C13H16Cl3N3O2 — CID 137153234

IUPACN-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide
SMILESO=C(COC1C(Cl)CC(Cl)CC1Cl)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H16Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-3,6,8,10-11,13,17H,4-5,7H2,(H,19,20)/b18-6+
InChIKeyISCUHXHOLYXVDN-NGYBGAFCSA-N
MW352.65 g/mol
LogP2.47
Rot. Bonds5

About N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide (PubChem CID 137153234) has the molecular formula C13H16Cl3N3O2 and a molecular weight of 352.65 g/mol. Its IUPAC name is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide.

Molecular Properties

Compound NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide
PubChem CID137153234
Molecular FormulaC13H16Cl3N3O2
Molecular Weight352.65 g/mol
Exact Mass351.03
IUPAC NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide
SMILESO=C(COC1C(Cl)CC(Cl)CC1Cl)N/N=C/c1ccc[nH]1
InChIInChI=1S/C13H16Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-3,6,8,10-11,13,17H,4-5,7H2,(H,19,20)/b18-6+
InChIKeyISCUHXHOLYXVDN-NGYBGAFCSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
N-(1H-pyrrol-2-ylmethylideneamino)-2-(2,4,6-trichlorophenoxy)acetamide
CID 137139966
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorophenoxy)acetamide
CID 135999136
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
2-(2,6-dimethylphenoxy)-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 136661504
2-(4-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 914097
2-(2,6-dimethylphenoxy)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135588975
N-[(E)-1H-pyrrol-2-ylmethylideneamino]hexanamide
CID 135716593
2-(2-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 922208
N-(1H-pyrrol-2-ylmethylideneamino)decanamide
CID 4196902
N-(1H-pyrrol-2-ylmethylideneamino)cyclopropanecarboxamide
CID 4548448
2-anilino-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135641150

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide?
The IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide (CID 137153234) is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide.
What is the SMILES notation for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide?
The canonical SMILES for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide is O=C(COC1C(Cl)CC(Cl)CC1Cl)N/N=C/c1ccc[nH]1.
What is the InChIKey of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide?
The InChIKey is ISCUHXHOLYXVDN-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H16Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-3,6,8,10-11,13,17H,4-5,7H2,(H,19,20)/b18-6+.
What are the key properties of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide?
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide has a molecular weight of 352.65 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2-(2,4,6-trichlorocyclohexyl)oxyacetamide is sourced from PubChem (CID 137153234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).