3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride

C26H29ClN4O — CID 67192901

IUPAC3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C2CCN(C(=O)c3cncc(C(C)c4ccccc4)c3)CC2)c1
InChIInChI=1S/C26H28N4O.ClH/c1-18(19-6-3-2-4-7-19)23-15-24(17-29-16-23)26(31)30-12-10-20(11-13-30)21-8-5-9-22(14-21)25(27)28;/h2-9,14-18,20H,10-13H2,1H3,(H3,27,28);1H
InChIKeyPZSWAHCLMKTTCL-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.96
Rot. Bonds5

About 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride

3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride (PubChem CID 67192901) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride
PubChem CID67192901
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(C2CCN(C(=O)c3cncc(C(C)c4ccccc4)c3)CC2)c1
InChIInChI=1S/C26H28N4O.ClH/c1-18(19-6-3-2-4-7-19)23-15-24(17-29-16-23)26(31)30-12-10-20(11-13-30)21-8-5-9-22(14-21)25(27)28;/h2-9,14-18,20H,10-13H2,1H3,(H3,27,28);1H
InChIKeyPZSWAHCLMKTTCL-UHFFFAOYSA-N
XLogP4.96
TPSA83.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.96
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-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
3-[1-(4-pyridin-3-ylbenzoyl)piperidin-4-yl]benzenecarboximidamide
CID 67195128
[4-[5-(aminomethyl)thiophen-2-yl]piperidin-1-yl]-[5-(1-phenylethyl)-3-pyridinyl]methanone;dihydrochloride
CID 69030902
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 69028913
[4-[5-(aminomethyl)thiophen-2-yl]piperidin-1-yl]-[5-(1-phenylethyl)-3-pyridinyl]methanone
CID 69030903
3-[1-[4-[2-(1,2,4-thiadiazol-5-yl)ethynyl]benzoyl]piperidin-4-yl]benzenecarboximidamide
CID 10201947
(5-hydroxy-3-pyridinyl)-(4-phenylpiperidin-1-yl)methanone
CID 63859040
[5-(2-phenylethenyl)-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 174395737
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
3-[1-[5-(2-phenylethynyl)pyridine-3-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidamide;hydrochloride
CID 67196552
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
2-(3-carbamimidoylphenoxy)-2-phenyl-N-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]acetamide
CID 142029841

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride (CID 67192901) is 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C2CCN(C(=O)c3cncc(C(C)c4ccccc4)c3)CC2)c1.
What is the InChIKey of 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride?
The InChIKey is PZSWAHCLMKTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.ClH/c1-18(19-6-3-2-4-7-19)23-15-24(17-29-16-23)26(31)30-12-10-20(11-13-30)21-8-5-9-22(14-21)25(27)28;/h2-9,14-18,20H,10-13H2,1H3,(H3,27,28);1H.
What are the key properties of 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride?
3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride has a molecular weight of 449.00 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(1-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 67192901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).