1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine

C10H21N3O — CID 95781630

IUPAC1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine
SMILESCCO[C@@H]1C[C@H](N/C(N)=N/C)C1(C)C
InChIInChI=1S/C10H21N3O/c1-5-14-8-6-7(10(8,2)3)13-9(11)12-4/h7-8H,5-6H2,1-4H3,(H3,11,12,13)/t7-,8+/m0/s1
InChIKeyMQHUPDUREWMBNM-JGVFFNPUSA-N
MW199.30 g/mol
LogP0.72
Rot. Bonds3

About 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine

1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine (PubChem CID 95781630) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine
PubChem CID95781630
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine
SMILESCCO[C@@H]1C[C@H](N/C(N)=N/C)C1(C)C
InChIInChI=1S/C10H21N3O/c1-5-14-8-6-7(10(8,2)3)13-9(11)12-4/h7-8H,5-6H2,1-4H3,(H3,11,12,13)/t7-,8+/m0/s1
InChIKeyMQHUPDUREWMBNM-JGVFFNPUSA-N
XLogP0.72
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
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-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine?
The IUPAC name of 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine (CID 95781630) is 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine?
The canonical SMILES for 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine is CCO[C@@H]1C[C@H](N/C(N)=N/C)C1(C)C.
What is the InChIKey of 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine?
The InChIKey is MQHUPDUREWMBNM-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H21N3O/c1-5-14-8-6-7(10(8,2)3)13-9(11)12-4/h7-8H,5-6H2,1-4H3,(H3,11,12,13)/t7-,8+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine?
1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine has a molecular weight of 199.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-2-methylguanidine is sourced from PubChem (CID 95781630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).