1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine

C16H33N3O — CID 111222757

IUPAC1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCC1CCC(CC)CC1
InChIInChI=1S/C16H33N3O/c1-4-14-7-9-15(10-8-14)13-19-16(17-3)18-11-6-12-20-5-2/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyKAJCBAKGHJDMIY-UHFFFAOYSA-N
MW283.46 g/mol
LogP2.79
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine

1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine (PubChem CID 111222757) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine
PubChem CID111222757
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCC1CCC(CC)CC1
InChIInChI=1S/C16H33N3O/c1-4-14-7-9-15(10-8-14)13-19-16(17-3)18-11-6-12-20-5-2/h14-15H,4-13H2,1-3H3,(H2,17,18,19)
InChIKeyKAJCBAKGHJDMIY-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 52.79
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'}

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Related Compounds

1-[2-(cyclopropylmethoxy)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111763261
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111404251
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111404250
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine (CID 111222757) is 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine is CCOCCCN/C(=N\C)NCC1CCC(CC)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine?
The InChIKey is KAJCBAKGHJDMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-4-14-7-9-15(10-8-14)13-19-16(17-3)18-11-6-12-20-5-2/h14-15H,4-13H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine?
1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine has a molecular weight of 283.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(4-ethylcyclohexyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111222757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).