1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

C18H29IN4O — CID 111208880

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NCCC1=CCCCC1.I
InChIInChI=1S/C18H28N4O.HI/c1-3-23-17-16(10-7-12-20-17)14-22-18(19-2)21-13-11-15-8-5-4-6-9-15;/h7-8,10,12H,3-6,9,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyGMVDLZJKFXIXOI-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.65
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111208880) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111208880
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N/C)NCCC1=CCCCC1.I
InChIInChI=1S/C18H28N4O.HI/c1-3-23-17-16(10-7-12-20-17)14-22-18(19-2)21-13-11-15-8-5-4-6-9-15;/h7-8,10,12H,3-6,9,11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyGMVDLZJKFXIXOI-UHFFFAOYSA-N
XLogP3.65
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.65
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229666
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208814
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111208815
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111209668
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340287
1-(3-cyclopentylpropyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111947080
1-(cyclopropylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111867441
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111209587
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111208865
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943555

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide (CID 111208880) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ncccc1CN/C(=N/C)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GMVDLZJKFXIXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-3-23-17-16(10-7-12-20-17)14-22-18(19-2)21-13-11-15-8-5-4-6-9-15;/h7-8,10,12H,3-6,9,11,13-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111208880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).