N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

C19H27N3OS — CID 119161275

IUPACN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESCCN/C(=N\CC1(O)CCSC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H27N3OS/c1-2-20-18(21-14-19(23)10-13-24-15-19)22-11-8-17(9-12-22)16-6-4-3-5-7-16/h3-8,23H,2,9-15H2,1H3,(H,20,21)
InChIKeyRLQODGGJCPQHFJ-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.61
Rot. Bonds4

About N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide

N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 119161275) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID119161275
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESCCN/C(=N\CC1(O)CCSC1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C19H27N3OS/c1-2-20-18(21-14-19(23)10-13-24-15-19)22-11-8-17(9-12-22)16-6-4-3-5-7-16/h3-8,23H,2,9-15H2,1H3,(H,20,21)
InChIKeyRLQODGGJCPQHFJ-UHFFFAOYSA-N
XLogP2.61
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.61
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

N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111264039
N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263370
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488095
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263793
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263811
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263895
N-ethyl-N'-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263359
N-ethyl-N'-(2-hydroxy-3-phenylmethoxypropyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263115
N-ethyl-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263382
N-ethyl-N'-(2-morpholin-4-ylsulfonylethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263835
N'-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263432

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 119161275) is N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is CCN/C(=N\CC1(O)CCSC1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is RLQODGGJCPQHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-2-20-18(21-14-19(23)10-13-24-15-19)22-11-8-17(9-12-22)16-6-4-3-5-7-16/h3-8,23H,2,9-15H2,1H3,(H,20,21).
What are the key properties of N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide?
N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 345.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3-hydroxythiolan-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 119161275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).