2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine

C16H25N3O — CID 110979667

IUPAC2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H25N3O/c1-5-11-18-16(17-4)19-12-10-14-6-8-15(9-7-14)20-13(2)3/h5-9,13H,1,10-12H2,2-4H3,(H2,17,18,19)
InChIKeyWXZRZALZXTZTLA-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.37
Rot. Bonds7

About 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine

2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine (PubChem CID 110979667) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
PubChem CID110979667
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H25N3O/c1-5-11-18-16(17-4)19-12-10-14-6-8-15(9-7-14)20-13(2)3/h5-9,13H,1,10-12H2,2-4H3,(H2,17,18,19)
InChIKeyWXZRZALZXTZTLA-UHFFFAOYSA-N
XLogP2.37
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
CID 111227199
1-(2-methoxyethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110939144
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111868718
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193143
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111392814
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110982259
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111346130
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170680
N',4-dimethyl-N-[2-(4-propan-2-yloxyphenyl)ethyl]piperidine-1-carboximidamide
CID 111211183

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine (CID 110979667) is 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is WXZRZALZXTZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-11-18-16(17-4)19-12-10-14-6-8-15(9-7-14)20-13(2)3/h5-9,13H,1,10-12H2,2-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine?
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110979667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).