2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

C18H33N3O — CID 111189814

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CCC1CC2CCC1C2)NC1CCC(O)CC1
InChIInChI=1S/C18H33N3O/c1-2-19-18(21-16-5-7-17(22)8-6-16)20-10-9-15-12-13-3-4-14(15)11-13/h13-17,22H,2-12H2,1H3,(H2,19,20,21)
InChIKeyPBPWOHMELNVZDN-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine

2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (PubChem CID 111189814) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
PubChem CID111189814
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
SMILESCCN/C(=N\CCC1CC2CCC1C2)NC1CCC(O)CC1
InChIInChI=1S/C18H33N3O/c1-2-19-18(21-16-5-7-17(22)8-6-16)20-10-9-15-12-13-3-4-14(15)11-13/h13-17,22H,2-12H2,1H3,(H2,19,20,21)
InChIKeyPBPWOHMELNVZDN-UHFFFAOYSA-N
XLogP2.67
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.67
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'}

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111190166
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111190165
1-ethyl-3-(4-hydroxycyclohexyl)-2-(3-methylbutyl)guanidine
CID 111190548
1-ethyl-2-hexyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190892
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111190416
2-(3-butoxypropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189864
1-ethyl-3-(4-hydroxycyclohexyl)-2-(5-methoxypentyl)guanidine
CID 111190692
2-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190182
1-cyclohexyl-2-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604591
1-ethyl-2-(2-ethylbutyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111979471
2-[2-(diethylamino)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190048
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979003

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine (CID 111189814) is 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is CCN/C(=N\CCC1CC2CCC1C2)NC1CCC(O)CC1.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
The InChIKey is PBPWOHMELNVZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-2-19-18(21-16-5-7-17(22)8-6-16)20-10-9-15-12-13-3-4-14(15)11-13/h13-17,22H,2-12H2,1H3,(H2,19,20,21).
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine?
2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine has a molecular weight of 307.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine is sourced from PubChem (CID 111189814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).