2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine

C14H27N3O — CID 91644030

IUPAC2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine
SMILESCCCCOC1CC(/N=C(\N)NC2CC2)C1(C)C
InChIInChI=1S/C14H27N3O/c1-4-5-8-18-12-9-11(14(12,2)3)17-13(15)16-10-6-7-10/h10-12H,4-9H2,1-3H3,(H3,15,16,17)
InChIKeyXPUPVKNSCVDHBP-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.04
Rot. Bonds6

About 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine

2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine (PubChem CID 91644030) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine.

Molecular Properties

Compound Name2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine
PubChem CID91644030
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine
SMILESCCCCOC1CC(/N=C(\N)NC2CC2)C1(C)C
InChIInChI=1S/C14H27N3O/c1-4-5-8-18-12-9-11(14(12,2)3)17-13(15)16-10-6-7-10/h10-12H,4-9H2,1-3H3,(H3,15,16,17)
InChIKeyXPUPVKNSCVDHBP-UHFFFAOYSA-N
XLogP2.04
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.04
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'}

Analyze 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine?
The IUPAC name of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine (CID 91644030) is 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine.
What is the SMILES notation for 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine?
The canonical SMILES for 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine is CCCCOC1CC(/N=C(\N)NC2CC2)C1(C)C.
What is the InChIKey of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine?
The InChIKey is XPUPVKNSCVDHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-5-8-18-12-9-11(14(12,2)3)17-13(15)16-10-6-7-10/h10-12H,4-9H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine?
2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine has a molecular weight of 253.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropylguanidine is sourced from PubChem (CID 91644030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).