2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine

C15H25N3O — CID 111125222

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NC(C)C
InChIInChI=1S/C15H25N3O/c1-5-16-15(18-12(3)4)17-11-13-9-7-8-10-14(13)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,16,17,18)
InChIKeyPXVLXBHORAJFOP-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111125222) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111125222
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NC(C)C
InChIInChI=1S/C15H25N3O/c1-5-16-15(18-12(3)4)17-11-13-9-7-8-10-14(13)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,16,17,18)
InChIKeyPXVLXBHORAJFOP-UHFFFAOYSA-N
XLogP2.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.55
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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Related Compounds

2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
1-tert-butyl-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 110967302
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
1-(cyclopropylmethyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111867474
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110983129
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264785
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111881421

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine (CID 111125222) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\Cc1ccccc1OCC)NC(C)C.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is PXVLXBHORAJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-5-16-15(18-12(3)4)17-11-13-9-7-8-10-14(13)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 263.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111125222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).