1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H26IN3O — CID 110926802

IUPAC1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(COc2ccccc2)cc1)NCC.I
InChIInChI=1S/C19H25N3O.HI/c1-3-20-19(21-4-2)22-14-16-10-12-17(13-11-16)15-23-18-8-6-5-7-9-18;/h5-13H,3-4,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyYRVQLFXEGFZNKR-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.96
Rot. Bonds7

About 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110926802) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110926802
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC Name1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(COc2ccccc2)cc1)NCC.I
InChIInChI=1S/C19H25N3O.HI/c1-3-20-19(21-4-2)22-14-16-10-12-17(13-11-16)15-23-18-8-6-5-7-9-18;/h5-13H,3-4,14-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyYRVQLFXEGFZNKR-UHFFFAOYSA-N
XLogP3.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111404953
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848832
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 110939053
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111140488
1-ethyl-2-[(3-phenylmethoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111848833
1-ethyl-3-(2-methoxyethyl)-2-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110939054
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
CID 111054261
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587
2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110926802) is 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCNC(=NCc1ccc(COc2ccccc2)cc1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YRVQLFXEGFZNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.HI/c1-3-20-19(21-4-2)22-14-16-10-12-17(13-11-16)15-23-18-8-6-5-7-9-18;/h5-13H,3-4,14-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1,3-diethyl-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 3.96, 7 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-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110926802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).