1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine

C19H38N4 — CID 111208462

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCCC1=CCCCC1
InChIInChI=1S/C19H38N4/c1-20-19(22-16-14-18-12-8-7-9-13-18)21-15-10-5-4-6-11-17-23(2)3/h12H,4-11,13-17H2,1-3H3,(H2,20,21,22)
InChIKeyFHQNKCKUXPOOER-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.55
Rot. Bonds11

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine (PubChem CID 111208462) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
PubChem CID111208462
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
SMILESC/N=C(\NCCCCCCCN(C)C)NCCC1=CCCCC1
InChIInChI=1S/C19H38N4/c1-20-19(22-16-14-18-12-8-7-9-13-18)21-15-10-5-4-6-11-17-23(2)3/h12H,4-11,13-17H2,1-3H3,(H2,20,21,22)
InChIKeyFHQNKCKUXPOOER-UHFFFAOYSA-N
XLogP3.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836156
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229089
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111208516
3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111209113

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine (CID 111208462) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine is C/N=C(\NCCCCCCCN(C)C)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
The InChIKey is FHQNKCKUXPOOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4/c1-20-19(22-16-14-18-12-8-7-9-13-18)21-15-10-5-4-6-11-17-23(2)3/h12H,4-11,13-17H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine has a molecular weight of 322.54 g/mol, XLogP of 3.55, 11 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-[7-(dimethylamino)heptyl]-2-methylguanidine is sourced from PubChem (CID 111208462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).