N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide

C23H21ClFN3O — CID 123513607

IUPACN-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(/Nc1ccc(F)c(Cl)c1)c1cc(OC)ccc1C)c1ccc(C)nc1
InChIInChI=1S/C23H21ClFN3O/c1-14-5-9-19(29-4)12-20(14)23(28-18-8-10-22(25)21(24)11-18)27-16(3)17-7-6-15(2)26-13-17/h5-13H,3H2,1-2,4H3,(H,27,28)
InChIKeyMAARMVDQNMTFDW-UHFFFAOYSA-N
MW409.89 g/mol
LogP6.03
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide

N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide (PubChem CID 123513607) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide
PubChem CID123513607
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide
SMILESC=C(/N=C(/Nc1ccc(F)c(Cl)c1)c1cc(OC)ccc1C)c1ccc(C)nc1
InChIInChI=1S/C23H21ClFN3O/c1-14-5-9-19(29-4)12-20(14)23(28-18-8-10-22(25)21(24)11-18)27-16(3)17-7-6-15(2)26-13-17/h5-13H,3H2,1-2,4H3,(H,27,28)
InChIKeyMAARMVDQNMTFDW-UHFFFAOYSA-N
XLogP6.03
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 56.03
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

5-chloro-N-(3-methoxy-4-methylphenyl)-2-methyl-N'-(1-pyridin-3-ylethenyl)benzenecarboximidamide
CID 89347951
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
N-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-4-methoxybenzamide
CID 113047832
N-(3-chloro-4-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 18150443
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109269145
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
4-chloro-N-(3-chloro-4-fluorophenyl)-6-methylpyridine-3-carboxamide
CID 81225961
2-amino-N-(3-chloro-4-fluorophenyl)-4-methoxybenzamide
CID 80504103
N-(3-chloro-4-fluorophenyl)-N'-ethenyl-5-methoxy-2-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzenecarboximidamide
CID 145016658
1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971573
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337357

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide (CID 123513607) is N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide is C=C(/N=C(/Nc1ccc(F)c(Cl)c1)c1cc(OC)ccc1C)c1ccc(C)nc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide?
The InChIKey is MAARMVDQNMTFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c1-14-5-9-19(29-4)12-20(14)23(28-18-8-10-22(25)21(24)11-18)27-16(3)17-7-6-15(2)26-13-17/h5-13H,3H2,1-2,4H3,(H,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide?
N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide has a molecular weight of 409.89 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-methoxy-2-methyl-N'-[1-(6-methyl-3-pyridinyl)ethenyl]benzenecarboximidamide is sourced from PubChem (CID 123513607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).