2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine

C21H25N3O — CID 111134841

IUPAC2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
SMILESC#CCOc1ccc(CCN/C(=N/C)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O/c1-3-17-25-20-11-9-19(10-12-20)14-16-24-21(22-2)23-15-13-18-7-5-4-6-8-18/h1,4-12H,13-17H2,2H3,(H2,22,23,24)
InChIKeyZYFJSNCYSQOMSG-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.65
Rot. Bonds8

About 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine

2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine (PubChem CID 111134841) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
PubChem CID111134841
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
SMILESC#CCOc1ccc(CCN/C(=N/C)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O/c1-3-17-25-20-11-9-19(10-12-20)14-16-24-21(22-2)23-15-13-18-7-5-4-6-8-18/h1,4-12H,13-17H2,2H3,(H2,22,23,24)
InChIKeyZYFJSNCYSQOMSG-UHFFFAOYSA-N
XLogP2.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.65
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-propyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111228051
N-tert-butyl-2-[[N'-methyl-N-[2-(4-prop-2-ynoxyphenyl)ethyl]carbamimidoyl]amino]acetamide
CID 111385070
2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111134716
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111910502
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111563705
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-ethyl-3-[2-(4-prop-2-ynoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111193260
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111607700
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111834921
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine (CID 111134841) is 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine is C#CCOc1ccc(CCN/C(=N/C)NCCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
The InChIKey is ZYFJSNCYSQOMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-17-25-20-11-9-19(10-12-20)14-16-24-21(22-2)23-15-13-18-7-5-4-6-8-18/h1,4-12H,13-17H2,2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine?
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111134841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).