1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine

C22H29N3O2 — CID 110027201

IUPAC1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCOCc1ccccc1N/C(N)=N/C(CC1CCOCC1)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-26-16-19-9-5-6-10-20(19)24-22(23)25-21(18-7-3-2-4-8-18)15-17-11-13-27-14-12-17/h2-10,17,21H,11-16H2,1H3,(H3,23,24,25)
InChIKeyOAJNXGNRDNBDFO-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.12
Rot. Bonds7

About 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine

1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine (PubChem CID 110027201) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
PubChem CID110027201
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
SMILESCOCc1ccccc1N/C(N)=N/C(CC1CCOCC1)c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-26-16-19-9-5-6-10-20(19)24-22(23)25-21(18-7-3-2-4-8-18)15-17-11-13-27-14-12-17/h2-10,17,21H,11-16H2,1H3,(H3,23,24,25)
InChIKeyOAJNXGNRDNBDFO-UHFFFAOYSA-N
XLogP4.12
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The IUPAC name of 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine (CID 110027201) is 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine.
What is the SMILES notation for 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The canonical SMILES for 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine is COCc1ccccc1N/C(N)=N/C(CC1CCOCC1)c1ccccc1.
What is the InChIKey of 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
The InChIKey is OAJNXGNRDNBDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-26-16-19-9-5-6-10-20(19)24-22(23)25-21(18-7-3-2-4-8-18)15-17-11-13-27-14-12-17/h2-10,17,21H,11-16H2,1H3,(H3,23,24,25).
What are the key properties of 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine?
1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine has a molecular weight of 367.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)phenyl]-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine is sourced from PubChem (CID 110027201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).