N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

C18H21ClFN3O — CID 142322849

IUPACN'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Nc2ccc(F)c(OC)c2)cc1Cl
InChIInChI=1S/C18H21ClFN3O/c1-5-23(3)11-21-17-8-12(2)16(10-14(17)19)22-13-6-7-15(20)18(9-13)24-4/h6-11,22H,5H2,1-4H3/b21-11+
InChIKeyMHXKRJQSWJURLF-SRZZPIQSSA-N
MW349.84 g/mol
LogP5.15
Rot. Bonds6

About N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 142322849) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID142322849
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC NameN'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Nc2ccc(F)c(OC)c2)cc1Cl
InChIInChI=1S/C18H21ClFN3O/c1-5-23(3)11-21-17-8-12(2)16(10-14(17)19)22-13-6-7-15(20)18(9-13)24-4/h6-11,22H,5H2,1-4H3/b21-11+
InChIKeyMHXKRJQSWJURLF-SRZZPIQSSA-N
XLogP5.15
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.84
LogP ≤ 55.15
H-Bond Donors ≤ 51
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-(2-fluoro-5-methylanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197712
N-ethyl-N'-[4-(3-fluoro-4-methylanilino)-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 146197724
N'-[4-(4-chloroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197850
N-ethyl-N'-[3-(3-fluoro-4-methoxyanilino)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
CID 154647748
N'-[5-chloro-4-(4-methoxyanilino)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146197725
N'-[2,5-dichloro-4-(2,5-dimethylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 146197650
N'-[2-chloro-5-methyl-4-(3,4,5-trifluoro-N-methylanilino)phenyl]-N-ethyl-N-methylmethanimidamide
CID 142322913
N'-[3-(3-chloro-5-fluoroanilino)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 154647865
N'-[4-[(2,4-dichlorophenyl)methylamino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146380949
1-N-(4-fluoro-3-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 114837165
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
5-[2,5-dichloro-4-[[ethyl(methyl)amino]methylideneamino]anilino]-2-propan-2-ylsulfanylbenzoic acid
CID 146197939

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 142322849) is N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Nc2ccc(F)c(OC)c2)cc1Cl.
What is the InChIKey of N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is MHXKRJQSWJURLF-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H21ClFN3O/c1-5-23(3)11-21-17-8-12(2)16(10-14(17)19)22-13-6-7-15(20)18(9-13)24-4/h6-11,22H,5H2,1-4H3/b21-11+.
What are the key properties of N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 349.84 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-(4-fluoro-3-methoxyanilino)-5-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 142322849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).