N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C18H20Cl2FN3 — CID 154647616

IUPACN'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)cc(N(C)c2cc(F)cc(Cl)c2)c1Cl
InChIInChI=1S/C18H20Cl2FN3/c1-5-23(3)11-22-16-6-12(2)7-17(18(16)20)24(4)15-9-13(19)8-14(21)10-15/h6-11H,5H2,1-4H3/b22-11+
InChIKeyVJKHHQWSXQSNNV-SSDVNMTOSA-N
MW368.28 g/mol
LogP5.82
Rot. Bonds5

About N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 154647616) has the molecular formula C18H20Cl2FN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID154647616
Molecular FormulaC18H20Cl2FN3
Molecular Weight368.28 g/mol
Exact Mass367.10
IUPAC NameN'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)cc(N(C)c2cc(F)cc(Cl)c2)c1Cl
InChIInChI=1S/C18H20Cl2FN3/c1-5-23(3)11-22-16-6-12(2)7-17(18(16)20)24(4)15-9-13(19)8-14(21)10-15/h6-11H,5H2,1-4H3/b22-11+
InChIKeyVJKHHQWSXQSNNV-SSDVNMTOSA-N
XLogP5.82
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 154647616) is N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)cc(N(C)c2cc(F)cc(Cl)c2)c1Cl.
What is the InChIKey of N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is VJKHHQWSXQSNNV-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H20Cl2FN3/c1-5-23(3)11-22-16-6-12(2)7-17(18(16)20)24(4)15-9-13(19)8-14(21)10-15/h6-11H,5H2,1-4H3/b22-11+.
What are the key properties of N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 368.28 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-3-(3-chloro-5-fluoro-N-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 154647616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).