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

C21H23FN4O — CID 137161590

IUPAC1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(F)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C21H23FN4O/c1-14(27)26-12-11-20(24-2)19(13-26)21(23)25-18-9-5-16(6-10-18)15-3-7-17(22)8-4-15/h3-10,24H,11-13H2,1-2H3,(H2,23,25)
InChIKeyUXAQVVSLJZQABK-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.21
Rot. Bonds4

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

1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137161590) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137161590
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3ccc(F)cc3)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C21H23FN4O/c1-14(27)26-12-11-20(24-2)19(13-26)21(23)25-18-9-5-16(6-10-18)15-3-7-17(22)8-4-15/h3-10,24H,11-13H2,1-2H3,(H2,23,25)
InChIKeyUXAQVVSLJZQABK-UHFFFAOYSA-N
XLogP3.21
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.21
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-(4-fluorophenyl)anilino]-1H-pyrazin-2-one
CID 146214496
3-{[(4-Fluorophenyl)methyl]amino}-1-[4-(propan-2-YL)phenyl]-1,2-dihydropyrazin-2-one
CID 20941696
2-(2-{[1-(3'-fluoro-4-biphenylyl)-4-piperidinyl]amino}ethyl)-6-methyl-4(3H)-pyrimidinone
CID 135879896
4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-6-(hexylamino)-1-methyl-pyrimidin-2-one
CID 136354443
6-(allylamino)-4-amino-5-[(E)-[4-(4-fluorophenyl)phenyl]azo]-1-methyl-pyrimidin-2-one
CID 136354444
N-[4-[(3-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]-N-methylacetamide
CID 23435915
rac-3-amino-5-(5-amino-2-fluoro-phenyl)-1,5-dimethyl-5,6-dihydro-1H-pyrazin-2-one
CID 57514220
4-benzyl-N-(3-fluoro-4-propan-2-ylphenyl)-3-oxopyrazine-2-carboxamide
CID 59304198
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581838
5-amino-3-(5-amino-2-fluorophenyl)-3-methyl-1-propan-2-yl-2H-pyrazin-6-one
CID 68110075
5-amino-3-(5-amino-2-fluorophenyl)-1-ethyl-3-methyl-2H-pyrazin-6-one
CID 68110418
3-[4-[[bis(3-aminopropyl)amino]methyl]-3-fluorophenyl]-6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70645613

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137161590) is 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3ccc(F)cc3)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is UXAQVVSLJZQABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-14(27)26-12-11-20(24-2)19(13-26)21(23)25-18-9-5-16(6-10-18)15-3-7-17(22)8-4-15/h3-10,24H,11-13H2,1-2H3,(H2,23,25).
What are the key properties of 1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 366.44 g/mol, XLogP of 3.21, 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-(4-fluorophenyl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137161590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).