1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C20H32IN3O — CID 111209587

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)NCCC2=CCCCC2)cc1.I
InChIInChI=1S/C20H31N3O.HI/c1-3-24-16-19-11-9-18(10-12-19)15-23-20(21-2)22-14-13-17-7-5-4-6-8-17;/h7,9-12H,3-6,8,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyOYHWQNMMLZQRFJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.40
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111209587) has the molecular formula C20H32IN3O and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111209587
Molecular FormulaC20H32IN3O
Molecular Weight457.40 g/mol
Exact Mass457.16
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)NCCC2=CCCCC2)cc1.I
InChIInChI=1S/C20H31N3O.HI/c1-3-24-16-19-11-9-18(10-12-19)15-23-20(21-2)22-14-13-17-7-5-4-6-8-17;/h7,9-12H,3-6,8,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyOYHWQNMMLZQRFJ-UHFFFAOYSA-N
XLogP4.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111209489
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208840
N-[4-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111208834
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111208921
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111208880
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111209098
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614872
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111208223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111209587) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOCc1ccc(CN/C(=N/C)NCCC2=CCCCC2)cc1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OYHWQNMMLZQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.HI/c1-3-24-16-19-11-9-18(10-12-19)15-23-20(21-2)22-14-13-17-7-5-4-6-8-17;/h7,9-12H,3-6,8,13-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111209587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).