1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine

C20H27N3O — CID 110925501

IUPAC1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccc(COCc2ccccc2)cc1)NCC
InChIInChI=1S/C20H27N3O/c1-3-21-20(22-4-2)23-14-17-10-12-19(13-11-17)16-24-15-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22,23)
InChIKeyLLLGBZDSJDDUFB-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.48
Rot. Bonds8

About 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine

1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine (PubChem CID 110925501) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
PubChem CID110925501
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccc(COCc2ccccc2)cc1)NCC
InChIInChI=1S/C20H27N3O/c1-3-21-20(22-4-2)23-14-17-10-12-19(13-11-17)16-24-15-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22,23)
InChIKeyLLLGBZDSJDDUFB-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.48
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-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110926802
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
CID 110953698
1-ethyl-2-[[3-(phenylmethoxymethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850207
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672857
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
1-ethyl-3-(2-methoxyethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939465
2-benzyl-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111896537
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278866
1,3-diethyl-2-(4-phenylmethoxybutyl)guanidine
CID 110917028

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine (CID 110925501) is 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine is CCNC(=NCc1ccc(COCc2ccccc2)cc1)NCC.
What is the InChIKey of 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is LLLGBZDSJDDUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-21-20(22-4-2)23-14-17-10-12-19(13-11-17)16-24-15-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine?
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 325.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110925501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).