2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H34IN3O2 — CID 111789877

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC(C)COC.I
InChIInChI=1S/C15H33N3O2.HI/c1-6-15(7-2,9-10-19)12-17-14(16-8-3)18-13(4)11-20-5;/h13,19H,6-12H2,1-5H3,(H2,16,17,18);1H
InChIKeyMNDBTFVXHSJXQC-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.38
Rot. Bonds10

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111789877) has the molecular formula C15H34IN3O2 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111789877
Molecular FormulaC15H34IN3O2
Molecular Weight415.36 g/mol
Exact Mass415.17
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NC(C)COC.I
InChIInChI=1S/C15H33N3O2.HI/c1-6-15(7-2,9-10-19)12-17-14(16-8-3)18-13(4)11-20-5;/h13,19H,6-12H2,1-5H3,(H2,16,17,18);1H
InChIKeyMNDBTFVXHSJXQC-UHFFFAOYSA-N
XLogP2.38
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.38
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

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111783031
1-ethyl-3-(1-methoxypropan-2-yl)-2-pentylguanidine;hydroiodide
CID 111235092
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783032
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111965602
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111235595
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
2-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111237098
2-(2-butoxyethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111238012
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237729
1-ethyl-3-(1-methoxypropan-2-yl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111235880
2-(3-butoxypropyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235657

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111789877) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NC(C)COC.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is MNDBTFVXHSJXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O2.HI/c1-6-15(7-2,9-10-19)12-17-14(16-8-3)18-13(4)11-20-5;/h13,19H,6-12H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 415.36 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111789877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).