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

C16H30IN3O — CID 119130799

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCC1(O)CCCC1.I
InChIInChI=1S/C16H29N3O.HI/c1-17-15(19-13-16(20)10-5-6-11-16)18-12-9-14-7-3-2-4-8-14;/h7,20H,2-6,8-13H2,1H3,(H2,17,18,19);1H
InChIKeyWTAQITVDUPOEJC-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.96
Rot. Bonds5

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

1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 119130799) has the molecular formula C16H30IN3O and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID119130799
Molecular FormulaC16H30IN3O
Molecular Weight407.34 g/mol
Exact Mass407.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCC1(O)CCCC1.I
InChIInChI=1S/C16H29N3O.HI/c1-17-15(19-13-16(20)10-5-6-11-16)18-12-9-14-7-3-2-4-8-14;/h7,20H,2-6,8-13H2,1H3,(H2,17,18,19);1H
InChIKeyWTAQITVDUPOEJC-UHFFFAOYSA-N
XLogP2.96
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.96
H-Bond Donors ≤ 53
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]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 62359713
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111208186
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836156
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111208724
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide (CID 119130799) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC1=CCCCC1)NCC1(O)CCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WTAQITVDUPOEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O.HI/c1-17-15(19-13-16(20)10-5-6-11-16)18-12-9-14-7-3-2-4-8-14;/h7,20H,2-6,8-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119130799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).