2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine

C21H29N3O — CID 111096645

IUPAC2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESCC(C)(C)OCc1cccc(C/N=C(\N)NCCc2ccccc2)c1
InChIInChI=1S/C21H29N3O/c1-21(2,3)25-16-19-11-7-10-18(14-19)15-24-20(22)23-13-12-17-8-5-4-6-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H3,22,23,24)
InChIKeyKDQRPSHLVTVWDE-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.65
Rot. Bonds7

About 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine

2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111096645) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
PubChem CID111096645
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESCC(C)(C)OCc1cccc(C/N=C(\N)NCCc2ccccc2)c1
InChIInChI=1S/C21H29N3O/c1-21(2,3)25-16-19-11-7-10-18(14-19)15-24-20(22)23-13-12-17-8-5-4-6-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H3,22,23,24)
InChIKeyKDQRPSHLVTVWDE-UHFFFAOYSA-N
XLogP3.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.65
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'}

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Related Compounds

2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
1-(4-methylphenyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096661
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111808676
1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048038
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-tert-butylbenzamide;hydroiodide
CID 111100466
1,3-diethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110928028
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111089808

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine (CID 111096645) is 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine is CC(C)(C)OCc1cccc(C/N=C(\N)NCCc2ccccc2)c1.
What is the InChIKey of 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is KDQRPSHLVTVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-21(2,3)25-16-19-11-7-10-18(14-19)15-24-20(22)23-13-12-17-8-5-4-6-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine?
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 339.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111096645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).