1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine

C13H19N3O — CID 122098269

IUPAC1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine
SMILESCCc1ccc(N/C(N)=N/C2CC(O)C2)cc1
InChIInChI=1S/C13H19N3O/c1-2-9-3-5-10(6-4-9)15-13(14)16-11-7-12(17)8-11/h3-6,11-12,17H,2,7-8H2,1H3,(H3,14,15,16)
InChIKeyUBHXZUFCVRCCQN-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.50
Rot. Bonds3

About 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine

1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine (PubChem CID 122098269) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine
PubChem CID122098269
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine
SMILESCCc1ccc(N/C(N)=N/C2CC(O)C2)cc1
InChIInChI=1S/C13H19N3O/c1-2-9-3-5-10(6-4-9)15-13(14)16-11-7-12(17)8-11/h3-6,11-12,17H,2,7-8H2,1H3,(H3,14,15,16)
InChIKeyUBHXZUFCVRCCQN-UHFFFAOYSA-N
XLogP1.50
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.50
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-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine (CID 122098269) is 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine is CCc1ccc(N/C(N)=N/C2CC(O)C2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine?
The InChIKey is UBHXZUFCVRCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-9-3-5-10(6-4-9)15-13(14)16-11-7-12(17)8-11/h3-6,11-12,17H,2,7-8H2,1H3,(H3,14,15,16).
What are the key properties of 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine?
1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine has a molecular weight of 233.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(3-hydroxycyclobutyl)guanidine is sourced from PubChem (CID 122098269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).