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

C16H31N3O — CID 58030657

IUPAC1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine
SMILESCOCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C16H31N3O/c1-20-13-12-17-16(18-14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H2,17,18,19)
InChIKeySZBKCHVVLBWNQJ-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.83
Rot. Bonds5

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

1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine (PubChem CID 58030657) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine
PubChem CID58030657
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine
SMILESCOCCN=C(NC1CCCCC1)NC1CCCCC1
InChIInChI=1S/C16H31N3O/c1-20-13-12-17-16(18-14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H2,17,18,19)
InChIKeySZBKCHVVLBWNQJ-UHFFFAOYSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine (CID 58030657) is 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine is COCCN=C(NC1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine?
The InChIKey is SZBKCHVVLBWNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-20-13-12-17-16(18-14-8-4-2-5-9-14)19-15-10-6-3-7-11-15/h14-15H,2-13H2,1H3,(H2,17,18,19).
What are the key properties of 1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine?
1,3-dicyclohexyl-2-(2-methoxyethyl)guanidine has a molecular weight of 281.44 g/mol, XLogP of 2.83, 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-methoxyethyl)guanidine is sourced from PubChem (CID 58030657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).