1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine

C13H21N3O — CID 62361645

IUPAC1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine
SMILESCCN(/C(N)=N/c1ccccc1)C(C)COC
InChIInChI=1S/C13H21N3O/c1-4-16(11(2)10-17-3)13(14)15-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15)
InChIKeyQLGAIJCAWDTDAZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.99
Rot. Bonds5

About 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine

1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine (PubChem CID 62361645) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine.

Molecular Properties

Compound Name1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine
PubChem CID62361645
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine
SMILESCCN(/C(N)=N/c1ccccc1)C(C)COC
InChIInChI=1S/C13H21N3O/c1-4-16(11(2)10-17-3)13(14)15-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15)
InChIKeyQLGAIJCAWDTDAZ-UHFFFAOYSA-N
XLogP1.99
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine?
The IUPAC name of 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine (CID 62361645) is 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine.
What is the SMILES notation for 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine?
The canonical SMILES for 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine is CCN(/C(N)=N/c1ccccc1)C(C)COC.
What is the InChIKey of 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine?
The InChIKey is QLGAIJCAWDTDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-16(11(2)10-17-3)13(14)15-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H2,14,15).
What are the key properties of 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine?
1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine has a molecular weight of 235.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(1-methoxypropan-2-yl)-2-phenylguanidine is sourced from PubChem (CID 62361645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).