1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H22F2N4O — CID 137161575

IUPAC1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(F)c(F)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C21H22F2N4O/c1-13(28)27-10-9-20(25-2)17(12-27)21(24)26-16-6-3-14(4-7-16)15-5-8-18(22)19(23)11-15/h3-8,11,25H,9-10,12H2,1-2H3,(H2,24,26)
InChIKeyOYKNDOYYIAVGDT-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.35
Rot. Bonds4

About 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161575) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161575
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(F)c(F)c3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C21H22F2N4O/c1-13(28)27-10-9-20(25-2)17(12-27)21(24)26-16-6-3-14(4-7-16)15-5-8-18(22)19(23)11-15/h3-8,11,25H,9-10,12H2,1-2H3,(H2,24,26)
InChIKeyOYKNDOYYIAVGDT-UHFFFAOYSA-N
XLogP3.35
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
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

3-{[(4-Fluorophenyl)methyl]amino}-1-[4-(propan-2-YL)phenyl]-1,2-dihydropyrazin-2-one
CID 20941696
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2-(2-{[1-(3'-fluoro-4-biphenylyl)-4-piperidinyl]amino}ethyl)-6-methyl-4(3H)-pyrimidinone
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4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-6-(hexylamino)-1-methyl-pyrimidin-2-one
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6-(allylamino)-4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-1-methyl-pyrimidin-2-one
CID 136354444
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CID 52953373
4-(4-fluorophenyl)-N-(3-fluoro-4-propan-2-ylphenyl)-3-oxopyrazine-2-carboxamide
CID 59304341
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CID 66581849
5-amino-3-(5-amino-2-fluorophenyl)-3-methyl-1-propan-2-yl-2H-pyrazin-6-one
CID 68110075
1-[5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]ethanone
CID 68110161
5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-1,2-dihydropyrazin-6-one
CID 68110209
5-amino-3-(5-amino-2-fluorophenyl)-1-ethyl-3-methyl-2H-pyrazin-6-one
CID 68110418

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161575) is 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3ccc(F)c(F)c3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is OYKNDOYYIAVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O/c1-13(28)27-10-9-20(25-2)17(12-27)21(24)26-16-6-3-14(4-7-16)15-5-8-18(22)19(23)11-15/h3-8,11,25H,9-10,12H2,1-2H3,(H2,24,26).
What are the key properties of 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 384.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-(3,4-difluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).