1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

C21H38IN3O2 — CID 111716613

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCC(CC)(CC)CCO.I
InChIInChI=1S/C21H37N3O2.HI/c1-6-21(7-2,13-14-25)16-24-20(22-8-3)23-15-18-9-11-19(12-10-18)26-17(4)5;/h9-12,17,25H,6-8,13-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyYZHGVDGHZLYCQR-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.34
Rot. Bonds11

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111716613) has the molecular formula C21H38IN3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111716613
Molecular FormulaC21H38IN3O2
Molecular Weight491.46 g/mol
Exact Mass491.20
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(C)C)cc1)NCC(CC)(CC)CCO.I
InChIInChI=1S/C21H37N3O2.HI/c1-6-21(7-2,13-14-25)16-24-20(22-8-3)23-15-18-9-11-19(12-10-18)26-17(4)5;/h9-12,17,25H,6-8,13-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyYZHGVDGHZLYCQR-UHFFFAOYSA-N
XLogP4.34
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111716061
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111716088
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472590
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111716442
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111867923
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111716613) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(C)C)cc1)NCC(CC)(CC)CCO.I.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YZHGVDGHZLYCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2.HI/c1-6-21(7-2,13-14-25)16-24-20(22-8-3)23-15-18-9-11-19(12-10-18)26-17(4)5;/h9-12,17,25H,6-8,13-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 4.34, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).