1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H32IN3O — CID 110964508

IUPAC1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C22H31N3O.HI/c1-5-23-21(25-22(2,3)4)24-15-19-13-9-10-14-20(19)17-26-16-18-11-7-6-8-12-18;/h6-14H,5,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyBPTMZZSEWFNKLF-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.88
Rot. Bonds7

About 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110964508) has the molecular formula C22H32IN3O and a molecular weight of 481.42 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110964508
Molecular FormulaC22H32IN3O
Molecular Weight481.42 g/mol
Exact Mass481.16
IUPAC Name1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1COCc1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C22H31N3O.HI/c1-5-23-21(25-22(2,3)4)24-15-19-13-9-10-14-20(19)17-26-16-18-11-7-6-8-12-18;/h6-14H,5,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyBPTMZZSEWFNKLF-UHFFFAOYSA-N
XLogP4.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.88
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-(2-ethoxyethyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111896537
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111224826
1-tert-butyl-3-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
CID 110964245
1-tert-butyl-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964528
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
N-tert-butyl-2-[[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383619
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111237663
1-tert-butyl-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111493893
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111315710
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 110966760

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110964508) is 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1COCc1ccccc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BPTMZZSEWFNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.HI/c1-5-23-21(25-22(2,3)4)24-15-19-13-9-10-14-20(19)17-26-16-18-11-7-6-8-12-18;/h6-14H,5,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 481.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110964508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).