N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C18H21ClFN3 — CID 146197712

IUPACN'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Nc2cc(C)ccc2F)cc1Cl
InChIInChI=1S/C18H21ClFN3/c1-5-23(4)11-21-17-9-13(3)16(10-14(17)19)22-18-8-12(2)6-7-15(18)20/h6-11,22H,5H2,1-4H3/b21-11+
InChIKeyCEHCGZHZGJNJJK-SRZZPIQSSA-N
MW333.84 g/mol
LogP5.45
Rot. Bonds5

About N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 146197712) has the molecular formula C18H21ClFN3 and a molecular weight of 333.84 g/mol. Its IUPAC name is N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID146197712
Molecular FormulaC18H21ClFN3
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC NameN'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Nc2cc(C)ccc2F)cc1Cl
InChIInChI=1S/C18H21ClFN3/c1-5-23(4)11-21-17-9-13(3)16(10-14(17)19)22-18-8-12(2)6-7-15(18)20/h6-11,22H,5H2,1-4H3/b21-11+
InChIKeyCEHCGZHZGJNJJK-SRZZPIQSSA-N
XLogP5.45
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.84
LogP ≤ 55.45
H-Bond Donors ≤ 51
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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Related Compounds

N'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650
N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322849
N'-[4-(2,5-dimethylanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197726
N'-[2-chloro-5-methyl-4-[2-(trifluoromethyl)anilino]phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197912
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850
N'-[2,5-dichloro-4-(2,4-difluoroanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197861
N'-[4-(2-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322874
N'-[2-chloro-4-[(2-fluorophenyl)methylsulfonylamino]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197895
4-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-3-methylbenzoic acid
CID 146197888
N-ethyl-N'-[4-(3-fluoro-4-methylanilino)-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 146197724
N'-[2-chloro-4-(2-fluorophenyl)sulfanyl-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 162391810
(2-fluoro-4-methylphenyl)methyl 5-chloro-4-[[ethyl(methyl)amino]methylideneamino]-2-methylbenzoate
CID 155325412

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 146197712) is N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Nc2cc(C)ccc2F)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is CEHCGZHZGJNJJK-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H21ClFN3/c1-5-23(4)11-21-17-9-13(3)16(10-14(17)19)22-18-8-12(2)6-7-15(18)20/h6-11,22H,5H2,1-4H3/b21-11+.
What are the key properties of N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 333.84 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 146197712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).