N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide

C19H19Cl2N3O3 — CID 10692808

IUPACN-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2ccc(Cl)c(Cl)c2)c(C(C)C)cc1N=O
InChIInChI=1S/C19H19Cl2N3O3/c1-11(2)14-8-17(24-26)12(3)6-18(14)27-10-19(25)23-22-9-13-4-5-15(20)16(21)7-13/h4-9,11H,10H2,1-3H3,(H,23,25)/b22-9+
InChIKeyKHTQDHXBCBEDSI-LSFURLLWSA-N
MW408.29 g/mol
LogP5.35
Rot. Bonds7

About N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide (PubChem CID 10692808) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide
PubChem CID10692808
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide
SMILESCc1cc(OCC(=O)N/N=C/c2ccc(Cl)c(Cl)c2)c(C(C)C)cc1N=O
InChIInChI=1S/C19H19Cl2N3O3/c1-11(2)14-8-17(24-26)12(3)6-18(14)27-10-19(25)23-22-9-13-4-5-15(20)16(21)7-13/h4-9,11H,10H2,1-3H3,(H,23,25)/b22-9+
InChIKeyKHTQDHXBCBEDSI-LSFURLLWSA-N
XLogP5.35
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide
CID 10523412
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 19189648
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
[2-methoxy-4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 4608721
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716692
N-[(3-chlorophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 690156
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
N-[(4-chlorophenyl)methylideneamino]-2-(2-propan-2-ylphenoxy)acetamide
CID 922562
N-[(E)-(4-bromophenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6898844
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126019698
N-(naphthalen-2-ylmethylideneamino)-2-(2-propan-2-ylphenoxy)acetamide
CID 922560

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide (CID 10692808) is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide is Cc1cc(OCC(=O)N/N=C/c2ccc(Cl)c(Cl)c2)c(C(C)C)cc1N=O.
What is the InChIKey of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide?
The InChIKey is KHTQDHXBCBEDSI-LSFURLLWSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-11(2)14-8-17(24-26)12(3)6-18(14)27-10-19(25)23-22-9-13-4-5-15(20)16(21)7-13/h4-9,11H,10H2,1-3H3,(H,23,25)/b22-9+.
What are the key properties of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide?
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide has a molecular weight of 408.29 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-4-nitroso-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 10692808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).