2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine

C22H29N3O2 — CID 111808676

IUPAC2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCc1ccccc1
InChIInChI=1S/C22H29N3O2/c23-22(24-12-9-18-5-2-1-3-6-18)25-16-19-7-4-8-20(15-19)17-27-21-10-13-26-14-11-21/h1-8,15,21H,9-14,16-17H2,(H3,23,24,25)
InChIKeyMUMFILKLFMUPLM-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.03
Rot. Bonds8

About 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine

2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111808676) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
PubChem CID111808676
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
SMILESN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCc1ccccc1
InChIInChI=1S/C22H29N3O2/c23-22(24-12-9-18-5-2-1-3-6-18)25-16-19-7-4-8-20(15-19)17-27-21-10-13-26-14-11-21/h1-8,15,21H,9-14,16-17H2,(H3,23,24,25)
InChIKeyMUMFILKLFMUPLM-UHFFFAOYSA-N
XLogP3.03
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.03
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'}

Analyze 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808625
1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808671
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808649
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide
CID 86779296
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111767363
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2-phenylethyl)guanidine
CID 111049928
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine (CID 111808676) is 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine is N/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCc1ccccc1.
What is the InChIKey of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is MUMFILKLFMUPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c23-22(24-12-9-18-5-2-1-3-6-18)25-16-19-7-4-8-20(15-19)17-27-21-10-13-26-14-11-21/h1-8,15,21H,9-14,16-17H2,(H3,23,24,25).
What are the key properties of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine?
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 367.49 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 111808676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).