2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine

C22H23N3O — CID 10020451

IUPAC2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine
SMILESC/N=C(\N)Nc1ccc(OCCc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C22H23N3O/c1-24-22(23)25-19-12-13-21(20(16-19)18-10-6-3-7-11-18)26-15-14-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H3,23,24,25)
InChIKeyQXDMVRPQHNFBSZ-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.33
Rot. Bonds6

About 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine

2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine (PubChem CID 10020451) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine
PubChem CID10020451
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine
SMILESC/N=C(\N)Nc1ccc(OCCc2ccccc2)c(-c2ccccc2)c1
InChIInChI=1S/C22H23N3O/c1-24-22(23)25-19-12-13-21(20(16-19)18-10-6-3-7-11-18)26-15-14-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H3,23,24,25)
InChIKeyQXDMVRPQHNFBSZ-UHFFFAOYSA-N
XLogP4.33
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine?
The IUPAC name of 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine (CID 10020451) is 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine is C/N=C(\N)Nc1ccc(OCCc2ccccc2)c(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine?
The InChIKey is QXDMVRPQHNFBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-24-22(23)25-19-12-13-21(20(16-19)18-10-6-3-7-11-18)26-15-14-17-8-4-2-5-9-17/h2-13,16H,14-15H2,1H3,(H3,23,24,25).
What are the key properties of 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine?
2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine has a molecular weight of 345.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-phenyl-4-(2-phenylethoxy)phenyl]guanidine is sourced from PubChem (CID 10020451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).