1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

C18H32IN3O2 — CID 111944362

IUPAC1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)NCCCCOCC.I
InChIInChI=1S/C18H31N3O2.HI/c1-4-19-18(20-12-7-8-13-22-5-2)21-15-16-10-9-11-17(14-16)23-6-3;/h9-11,14H,4-8,12-13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyNFPJTEGKCAXODY-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.58
Rot. Bonds11

About 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide

1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111944362) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111944362
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC)c1)NCCCCOCC.I
InChIInChI=1S/C18H31N3O2.HI/c1-4-19-18(20-12-7-8-13-22-5-2)21-15-16-10-9-11-17(14-16)23-6-3;/h9-11,14H,4-8,12-13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyNFPJTEGKCAXODY-UHFFFAOYSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946139
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224
1-[2-(2-butoxyethoxy)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111693614
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895789
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946170
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
2-[[3-(dimethylamino)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111946171

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111944362) is 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC)c1)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is NFPJTEGKCAXODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-4-19-18(20-12-7-8-13-22-5-2)21-15-16-10-9-11-17(14-16)23-6-3;/h9-11,14H,4-8,12-13,15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide?
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111944362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).