1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine

C17H33N3O — CID 118456465

IUPAC1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine
SMILESCOC(C)CN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C17H33N3O/c1-14(21-2)13-18-17(19-15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyNJXRZPDTKKPINP-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.22
Rot. Bonds5

About 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine

1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine (PubChem CID 118456465) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine
PubChem CID118456465
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine
SMILESCOC(C)CN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C17H33N3O/c1-14(21-2)13-18-17(19-15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyNJXRZPDTKKPINP-UHFFFAOYSA-N
XLogP3.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine?
The IUPAC name of 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine (CID 118456465) is 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine.
What is the SMILES notation for 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine?
The canonical SMILES for 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine is COC(C)CN=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine?
The InChIKey is NJXRZPDTKKPINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-14(21-2)13-18-17(19-15-9-5-3-6-10-15)20-16-11-7-4-8-12-16/h14-16H,3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine?
1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine has a molecular weight of 295.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-(2-methoxypropyl)guanidine is sourced from PubChem (CID 118456465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).