1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C19H41IN4O2 — CID 111408382

IUPAC1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCCCOCC1CCCO1)N(C)C.I
InChIInChI=1S/C19H40N4O2.HI/c1-6-16(7-2)18(23(4)5)14-22-19(20-3)21-11-9-12-24-15-17-10-8-13-25-17;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyWXAVALOJIYFJTF-UHFFFAOYSA-N
MW484.47 g/mol
LogP2.72
Rot. Bonds12

About 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111408382) has the molecular formula C19H41IN4O2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111408382
Molecular FormulaC19H41IN4O2
Molecular Weight484.47 g/mol
Exact Mass484.23
IUPAC Name1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCCCOCC1CCCO1)N(C)C.I
InChIInChI=1S/C19H40N4O2.HI/c1-6-16(7-2)18(23(4)5)14-22-19(20-3)21-11-9-12-24-15-17-10-8-13-25-17;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyWXAVALOJIYFJTF-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139852
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409432
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405358
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840246
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
1-[2-(dimethylamino)-3-ethylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976604
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111408382) is 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCCCOCC1CCCO1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is WXAVALOJIYFJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O2.HI/c1-6-16(7-2)18(23(4)5)14-22-19(20-3)21-11-9-12-24-15-17-10-8-13-25-17;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 484.47 g/mol, XLogP of 2.72, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111408382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).