1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine

C16H25N3O — CID 110987756

IUPAC1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCOc1cc(C)cc(C)c1)NC1CC1
InChIInChI=1S/C16H25N3O/c1-4-17-16(19-14-5-6-14)18-7-8-20-15-10-12(2)9-13(3)11-15/h9-11,14H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyVRWHEUXBNJWVNH-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.40
Rot. Bonds6

About 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine

1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine (PubChem CID 110987756) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
PubChem CID110987756
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCOc1cc(C)cc(C)c1)NC1CC1
InChIInChI=1S/C16H25N3O/c1-4-17-16(19-14-5-6-14)18-7-8-20-15-10-12(2)9-13(3)11-15/h9-11,14H,4-8H2,1-3H3,(H2,17,18,19)
InChIKeyVRWHEUXBNJWVNH-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.40
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'}

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Related Compounds

2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316249
1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111548994
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317520
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307
1-cyclopropyl-2-[2-(2,4-difluorophenoxy)ethyl]-3-ethylguanidine
CID 111548975
2-[2-(2,6-dimethylphenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190342
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-cyclopropyl-3-ethyl-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790858
1-cyclopentyl-3-ethyl-2-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110992728

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine?
The IUPAC name of 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine (CID 110987756) is 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine is CCN/C(=N\CCOc1cc(C)cc(C)c1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine?
The InChIKey is VRWHEUXBNJWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-4-17-16(19-14-5-6-14)18-7-8-20-15-10-12(2)9-13(3)11-15/h9-11,14H,4-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine?
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine is sourced from PubChem (CID 110987756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).