N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

C21H27IN4O — CID 111263264

IUPACN-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)N2CC=C(c3ccccc3)CC2)ccn1.I
InChIInChI=1S/C21H26N4O.HI/c1-3-26-20-15-17(9-12-23-20)16-24-21(22-2)25-13-10-19(11-14-25)18-7-5-4-6-8-18;/h4-10,12,15H,3,11,13-14,16H2,1-2H3,(H,22,24);1H
InChIKeyJURULEXPGOYRCI-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.96
Rot. Bonds5

About N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide

N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (PubChem CID 111263264) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
PubChem CID111263264
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC NameN-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
SMILESCCOc1cc(CN/C(=N\C)N2CC=C(c3ccccc3)CC2)ccn1.I
InChIInChI=1S/C21H26N4O.HI/c1-3-26-20-15-17(9-12-23-20)16-24-21(22-2)25-13-10-19(11-14-25)18-7-5-4-6-8-18;/h4-10,12,15H,3,11,13-14,16H2,1-2H3,(H,22,24);1H
InChIKeyJURULEXPGOYRCI-UHFFFAOYSA-N
XLogP3.96
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263966
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263113
N'-methyl-N-[(3-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263714
N-ethyl-3-[[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111263131
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119139670
4-ethoxy-N'-methyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111959461
N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 119131275
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263541
N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 119131235
N'-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 119131278
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide (CID 111263264) is N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is CCOc1cc(CN/C(=N\C)N2CC=C(c3ccccc3)CC2)ccn1.I.
What is the InChIKey of N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
The InChIKey is JURULEXPGOYRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-3-26-20-15-17(9-12-23-20)16-24-21(22-2)25-13-10-19(11-14-25)18-7-5-4-6-8-18;/h4-10,12,15H,3,11,13-14,16H2,1-2H3,(H,22,24);1H.
What are the key properties of N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide?
N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-4-pyridinyl)methyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111263264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).