2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine

C23H31N3O2 — CID 110027185

IUPAC2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)NC(CC2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C23H31N3O2/c1-27-21-9-7-18(8-10-21)11-14-25-23(24)26-22(20-5-3-2-4-6-20)17-19-12-15-28-16-13-19/h2-10,19,22H,11-17H2,1H3,(H3,24,25,26)
InChIKeyMOQIWEFGNFANTB-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.70
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine

2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine (PubChem CID 110027185) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
PubChem CID110027185
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)NC(CC2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C23H31N3O2/c1-27-21-9-7-18(8-10-21)11-14-25-23(24)26-22(20-5-3-2-4-6-20)17-19-12-15-28-16-13-19/h2-10,19,22H,11-17H2,1H3,(H3,24,25,26)
InChIKeyMOQIWEFGNFANTB-UHFFFAOYSA-N
XLogP3.70
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylbutyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027175
2-(3-ethoxypropyl)-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
CID 110027162
1-(4-methoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
CID 110027202
2-cycloheptyl-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine;hydroiodide
CID 110027122
1-cyclopropyl-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 75418892
1-cyclopentyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 55063965
4-(4-methoxyphenyl)-N-methyl-1-(oxan-4-yl)butan-2-amine
CID 115846590
2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine
CID 98435856
N'-[2-(4-methoxyphenyl)ethyl]benzenecarboximidamide
CID 62048855
1-(1-hydroxypropan-2-yl)-1-methyl-3-[2-(oxan-4-yl)-1-phenylethyl]urea
CID 110028474
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine (CID 110027185) is 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine is COc1ccc(CC/N=C(\N)NC(CC2CCOCC2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The InChIKey is MOQIWEFGNFANTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-27-21-9-7-18(8-10-21)11-14-25-23(24)26-22(20-5-3-2-4-6-20)17-19-12-15-28-16-13-19/h2-10,19,22H,11-17H2,1H3,(H3,24,25,26).
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(oxan-4-yl)-1-phenylethyl]guanidine is sourced from PubChem (CID 110027185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).