1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine

C23H31N3O — CID 110950166

IUPAC1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC(C)c1ccccc1
InChIInChI=1S/C23H31N3O/c1-3-24-23(26-18(2)19-11-6-4-7-12-19)25-17-21-15-10-16-27-22(21)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,3,10,15-17H2,1-2H3,(H2,24,25,26)
InChIKeyBCEODMWETZSFCY-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.47
Rot. Bonds6

About 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine

1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine (PubChem CID 110950166) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
PubChem CID110950166
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NC(C)c1ccccc1
InChIInChI=1S/C23H31N3O/c1-3-24-23(26-18(2)19-11-6-4-7-12-19)25-17-21-15-10-16-27-22(21)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,3,10,15-17H2,1-2H3,(H2,24,25,26)
InChIKeyBCEODMWETZSFCY-UHFFFAOYSA-N
XLogP4.47
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.47
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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111000076
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545994
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-cyclopentyl-3-ethyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111791024
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620902
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770908
1-ethyl-2-[(2-phenyloxolan-3-yl)methyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111620814

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine (CID 110950166) is 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine is CCN/C(=N\CC1CCCOC1c1ccccc1)NC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine?
The InChIKey is BCEODMWETZSFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-3-24-23(26-18(2)19-11-6-4-7-12-19)25-17-21-15-10-16-27-22(21)20-13-8-5-9-14-20/h4-9,11-14,18,21-22H,3,10,15-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine?
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine has a molecular weight of 365.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine is sourced from PubChem (CID 110950166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).