1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide

C17H39IN4O — CID 111247840

IUPAC1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H38N4O.HI/c1-8-17(22,9-2)13-20-16(18-10-3)19-11-12-21(14(4)5)15(6)7;/h14-15,22H,8-13H2,1-7H3,(H2,18,19,20);1H
InChIKeyFYJYUAHQBWGSCA-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.83
Rot. Bonds10

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide (PubChem CID 111247840) has the molecular formula C17H39IN4O and a molecular weight of 442.43 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
PubChem CID111247840
Molecular FormulaC17H39IN4O
Molecular Weight442.43 g/mol
Exact Mass442.22
IUPAC Name1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C17H38N4O.HI/c1-8-17(22,9-2)13-20-16(18-10-3)19-11-12-21(14(4)5)15(6)7;/h14-15,22H,8-13H2,1-7H3,(H2,18,19,20);1H
InChIKeyFYJYUAHQBWGSCA-UHFFFAOYSA-N
XLogP2.83
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.83
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-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111225396
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606073
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
CID 111783274
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111248898
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500578
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine
CID 111627076
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111248422
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111248500

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide (CID 111247840) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide is CCN/C(=N\CC(O)(CC)CC)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
The InChIKey is FYJYUAHQBWGSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O.HI/c1-8-17(22,9-2)13-20-16(18-10-3)19-11-12-21(14(4)5)15(6)7;/h14-15,22H,8-13H2,1-7H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide has a molecular weight of 442.43 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111247840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).