3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride

C26H23ClN4O — CID 67196552

IUPAC3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3cncc(C#Cc4ccccc4)c3)CC2)c1
InChIInChI=1S/C26H22N4O.ClH/c27-25(28)23-8-4-7-22(16-23)21-11-13-30(14-12-21)26(31)24-15-20(17-29-18-24)10-9-19-5-2-1-3-6-19;/h1-8,11,15-18H,12-14H2,(H3,27,28);1H
InChIKeyYFHMHJBZQCONKR-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.12
Rot. Bonds3

About 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride

3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride (PubChem CID 67196552) has the molecular formula C26H23ClN4O and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
PubChem CID67196552
Molecular FormulaC26H23ClN4O
Molecular Weight442.95 g/mol
Exact Mass442.16
IUPAC Name3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3cncc(C#Cc4ccccc4)c3)CC2)c1
InChIInChI=1S/C26H22N4O.ClH/c27-25(28)23-8-4-7-22(16-23)21-11-13-30(14-12-21)26(31)24-15-20(17-29-18-24)10-9-19-5-2-1-3-6-19;/h1-8,11,15-18H,12-14H2,(H3,27,28);1H
InChIKeyYFHMHJBZQCONKR-UHFFFAOYSA-N
XLogP4.12
TPSA83.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-pyridin-4-ylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide
CID 67193188
3-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 67194874
(2S)-2-amino-3-[3-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 141178395
(3,4-dichlorophenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 2568947
3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride
CID 67192901
(3-methylsulfonylphenyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38295435
(2-fluoro-4-pyridinyl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 61292889
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 38168481
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
[3-(methoxymethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38168300
[5-(5-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-3-pyridinyl]-(5-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 154837601
3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide
CID 10201947

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride (CID 67196552) is 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C2=CCN(C(=O)c3cncc(C#Cc4ccccc4)c3)CC2)c1.
What is the InChIKey of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
The InChIKey is YFHMHJBZQCONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O.ClH/c27-25(28)23-8-4-7-22(16-23)21-11-13-30(14-12-21)26(31)24-15-20(17-29-18-24)10-9-19-5-2-1-3-6-19;/h1-8,11,15-18H,12-14H2,(H3,27,28);1H.
What are the key properties of 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride?
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride has a molecular weight of 442.95 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 67196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).