1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine

C20H27N3O — CID 111053695

IUPAC1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1ccccc1COCc1ccccc1
InChIInChI=1S/C20H27N3O/c1-3-23(4-2)20(21)22-14-18-12-8-9-13-19(18)16-24-15-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22)
InChIKeyNQVHUTOJCHDQCH-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.56
Rot. Bonds8

About 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine

1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111053695) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
PubChem CID111053695
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1ccccc1COCc1ccccc1
InChIInChI=1S/C20H27N3O/c1-3-23(4-2)20(21)22-14-18-12-8-9-13-19(18)16-24-15-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22)
InChIKeyNQVHUTOJCHDQCH-UHFFFAOYSA-N
XLogP3.56
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
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

1,1-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070705
1-cyclopropyl-1-methyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110029979
2-[(2-ethoxyphenyl)methyl]-1,1-diethylguanidine
CID 111044278
1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053690
1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
CID 111069350
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054014
1,1-diethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810186
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110964508
2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
CID 111816448
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111896537
[2-(phenylmethoxymethyl)phenyl]methanol
CID 54193166

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine (CID 111053695) is 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is CCN(CC)/C(N)=N/Cc1ccccc1COCc1ccccc1.
What is the InChIKey of 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is NQVHUTOJCHDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-23(4-2)20(21)22-14-18-12-8-9-13-19(18)16-24-15-17-10-6-5-7-11-17/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22).
What are the key properties of 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine?
1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111053695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).