1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine

C15H31N3O2 — CID 111756762

IUPAC1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCCCOC1CC(N/C(=N/C)NCCOC)C1(C)C
InChIInChI=1S/C15H31N3O2/c1-6-7-9-20-13-11-12(15(13,2)3)18-14(16-4)17-8-10-19-5/h12-13H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyCJRYNCUVBPXDKF-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.78
Rot. Bonds8

About 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine

1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 111756762) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID111756762
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine
SMILESCCCCOC1CC(N/C(=N/C)NCCOC)C1(C)C
InChIInChI=1S/C15H31N3O2/c1-6-7-9-20-13-11-12(15(13,2)3)18-14(16-4)17-8-10-19-5/h12-13H,6-11H2,1-5H3,(H2,16,17,18)
InChIKeyCJRYNCUVBPXDKF-UHFFFAOYSA-N
XLogP1.78
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine (CID 111756762) is 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine is CCCCOC1CC(N/C(=N/C)NCCOC)C1(C)C.
What is the InChIKey of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is CJRYNCUVBPXDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-6-7-9-20-13-11-12(15(13,2)3)18-14(16-4)17-8-10-19-5/h12-13H,6-11H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine?
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 285.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111756762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).