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

C16H27N3O — CID 111227199

IUPAC2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-5-11-18-16(17-4)19-12-10-14-6-8-15(9-7-14)20-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyJUQDRRZRSFEGJU-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds7

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

2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine (PubChem CID 111227199) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
PubChem CID111227199
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C16H27N3O/c1-5-11-18-16(17-4)19-12-10-14-6-8-15(9-7-14)20-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyJUQDRRZRSFEGJU-UHFFFAOYSA-N
XLogP2.59
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
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

1-(2-methoxyethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110939144
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-prop-2-enylguanidine
CID 110979667
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111868718
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
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-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111228051
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227776
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-propylguanidine
CID 111228441
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine (CID 111227199) is 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine is CCCN/C(=N\C)NCCc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine?
The InChIKey is JUQDRRZRSFEGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-11-18-16(17-4)19-12-10-14-6-8-15(9-7-14)20-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine?
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine has a molecular weight of 277.41 g/mol, XLogP of 2.59, 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-propylguanidine is sourced from PubChem (CID 111227199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).