N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C21H23Cl3N2O2 — CID 167445258

IUPACN'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C2(OCc3cc(Cl)ccc3Cl)COC2)cc1Cl
InChIInChI=1S/C21H23Cl3N2O2/c1-4-26(3)13-25-20-7-14(2)17(9-19(20)24)21(11-27-12-21)28-10-15-8-16(22)5-6-18(15)23/h5-9,13H,4,10-12H2,1-3H3/b25-13+
InChIKeyWFALXGURAZFMHO-DHRITJCHSA-N
MW441.79 g/mol
LogP6.01
Rot. Bonds7

About N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 167445258) has the molecular formula C21H23Cl3N2O2 and a molecular weight of 441.79 g/mol. Its IUPAC name is N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID167445258
Molecular FormulaC21H23Cl3N2O2
Molecular Weight441.79 g/mol
Exact Mass440.08
IUPAC NameN'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(C2(OCc3cc(Cl)ccc3Cl)COC2)cc1Cl
InChIInChI=1S/C21H23Cl3N2O2/c1-4-26(3)13-25-20-7-14(2)17(9-19(20)24)21(11-27-12-21)28-10-15-8-16(22)5-6-18(15)23/h5-9,13H,4,10-12H2,1-3H3/b25-13+
InChIKeyWFALXGURAZFMHO-DHRITJCHSA-N
XLogP6.01
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-chloro-4-[3-[(4-fluorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445269
N'-[2,5-dimethyl-4-[3-[[2-(trifluoromethoxy)phenyl]methoxy]oxetan-3-yl]phenyl]-N-ethyl-N-methylmethanimidamide
CID 167445095
N'-[4-[3-[(2-cyanophenyl)methoxy]oxetan-3-yl]-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 167445268
N-ethyl-N'-[5-fluoro-4-[3-[(3-fluorophenyl)methoxy]oxetan-3-yl]-2-methylphenyl]-N-methylmethanimidamide
CID 167445284
N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197712
N'-[4-[(2,4-dichlorophenyl)methylamino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146380949
N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322849
(4-chloro-2-methylphenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
CID 155325371
N'-[2-chloro-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391810
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322913
N'-[2-chloro-4-[2-(4-chlorophenoxy)acetyl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135362957
N-[5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylphenyl]-N-[(2,5-dimethylphenyl)methyl]formamide
CID 146381003

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 167445258) is N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(C2(OCc3cc(Cl)ccc3Cl)COC2)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is WFALXGURAZFMHO-DHRITJCHSA-N. The full InChI is InChI=1S/C21H23Cl3N2O2/c1-4-26(3)13-25-20-7-14(2)17(9-19(20)24)21(11-27-12-21)28-10-15-8-16(22)5-6-18(15)23/h5-9,13H,4,10-12H2,1-3H3/b25-13+.
What are the key properties of N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 441.79 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[3-[(2,5-dichlorophenyl)methoxy]oxetan-3-yl]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 167445258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).