N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C22H34IN3O2 — CID 111263222

IUPACN-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C22H33N3O2.HI/c1-2-23-22(24-13-7-16-26-18-21-10-6-17-27-21)25-14-11-20(12-15-25)19-8-4-3-5-9-19;/h3-5,8-9,11,21H,2,6-7,10,12-18H2,1H3,(H,23,24);1H
InChIKeyBKQHSPHOEBSHKS-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.94
Rot. Bonds8

About N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111263222) has the molecular formula C22H34IN3O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID111263222
Molecular FormulaC22H34IN3O2
Molecular Weight499.44 g/mol
Exact Mass499.17
IUPAC NameN-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C22H33N3O2.HI/c1-2-23-22(24-13-7-16-26-18-21-10-6-17-27-21)25-14-11-20(12-15-25)19-8-4-3-5-9-19;/h3-5,8-9,11,21H,2,6-7,10,12-18H2,1H3,(H,23,24);1H
InChIKeyBKQHSPHOEBSHKS-UHFFFAOYSA-N
XLogP3.94
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111725657
3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111263425
N-ethyl-3-methyl-N'-[3-(oxolan-2-ylmethoxy)propyl]piperidine-1-carboximidamide
CID 111145640
N-ethyl-4-(3-methoxyphenyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111290122
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111541613
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263811
N-ethyl-4-(oxan-2-ylmethoxy)-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 109449094
1-[3-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111263942
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide
CID 111300561
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111263222) is N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is BKQHSPHOEBSHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2.HI/c1-2-23-22(24-13-7-16-26-18-21-10-6-17-27-21)25-14-11-20(12-15-25)19-8-4-3-5-9-19;/h3-5,8-9,11,21H,2,6-7,10,12-18H2,1H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(oxolan-2-ylmethoxy)propyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111263222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).