1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine

C14H29N3O — CID 111812597

IUPAC1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCOC1CCCCCC1
InChIInChI=1S/C14H29N3O/c1-14(2,3)17-13(15)16-10-11-18-12-8-6-4-5-7-9-12/h12H,4-11H2,1-3H3,(H3,15,16,17)
InChIKeyYWNUHOMNSOAAQO-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.43
Rot. Bonds4

About 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine

1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine (PubChem CID 111812597) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine
PubChem CID111812597
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CCOC1CCCCCC1
InChIInChI=1S/C14H29N3O/c1-14(2,3)17-13(15)16-10-11-18-12-8-6-4-5-7-9-12/h12H,4-11H2,1-3H3,(H3,15,16,17)
InChIKeyYWNUHOMNSOAAQO-UHFFFAOYSA-N
XLogP2.43
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.43
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-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine (CID 111812597) is 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine is CC(C)(C)N/C(N)=N/CCOC1CCCCCC1.
What is the InChIKey of 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine?
The InChIKey is YWNUHOMNSOAAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-14(2,3)17-13(15)16-10-11-18-12-8-6-4-5-7-9-12/h12H,4-11H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine?
1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine has a molecular weight of 255.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-cycloheptyloxyethyl)guanidine is sourced from PubChem (CID 111812597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).