1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine

C15H31N3O — CID 58030659

IUPAC1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine
SMILESCC(C)(C)NC(=NC1CCC(O)CC1)NC(C)(C)C
InChIInChI=1S/C15H31N3O/c1-14(2,3)17-13(18-15(4,5)6)16-11-7-9-12(19)10-8-11/h11-12,19H,7-10H2,1-6H3,(H2,16,17,18)
InChIKeyWTYGSCOGPZUAQR-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.42
Rot. Bonds1

About 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine

1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine (PubChem CID 58030659) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine.

Molecular Properties

Compound Name1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine
PubChem CID58030659
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine
SMILESCC(C)(C)NC(=NC1CCC(O)CC1)NC(C)(C)C
InChIInChI=1S/C15H31N3O/c1-14(2,3)17-13(18-15(4,5)6)16-11-7-9-12(19)10-8-11/h11-12,19H,7-10H2,1-6H3,(H2,16,17,18)
InChIKeyWTYGSCOGPZUAQR-UHFFFAOYSA-N
XLogP2.42
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine?
The IUPAC name of 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine (CID 58030659) is 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine.
What is the SMILES notation for 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine?
The canonical SMILES for 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine is CC(C)(C)NC(=NC1CCC(O)CC1)NC(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine?
The InChIKey is WTYGSCOGPZUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-14(2,3)17-13(18-15(4,5)6)16-11-7-9-12(19)10-8-11/h11-12,19H,7-10H2,1-6H3,(H2,16,17,18).
What are the key properties of 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine?
1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine has a molecular weight of 269.43 g/mol, XLogP of 2.42, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-(4-hydroxycyclohexyl)guanidine is sourced from PubChem (CID 58030659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).