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

C16H35IN4O — CID 111139852

IUPAC1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCC1CCCO1)N(C)C.I
InChIInChI=1S/C16H34N4O.HI/c1-6-13(7-2)15(20(4)5)12-19-16(17-3)18-11-14-9-8-10-21-14;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyAATZGFNLFRHTHJ-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.31
Rot. Bonds8

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

1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111139852) has the molecular formula C16H35IN4O and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111139852
Molecular FormulaC16H35IN4O
Molecular Weight426.39 g/mol
Exact Mass426.19
IUPAC Name1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N\C)NCC1CCCO1)N(C)C.I
InChIInChI=1S/C16H34N4O.HI/c1-6-13(7-2)15(20(4)5)12-19-16(17-3)18-11-14-9-8-10-21-14;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyAATZGFNLFRHTHJ-UHFFFAOYSA-N
XLogP2.31
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408382
1-(2,2-dicyclopropylethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111500027
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792237
1-(cyclobutylmethyl)-2-methyl-3-(oxan-2-ylmethyl)guanidine
CID 119151375
1-(2-butoxyethyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138914
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
N-[2-(dimethylamino)-3-ethylpentyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449245
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111890384
1-[2-(dimethylamino)-3-ethylpentyl]-2,3-dimethylguanidine
CID 110927065
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
1-[[1-(dimethylamino)cycloheptyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119130004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111139852) is 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCC1CCCO1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is AATZGFNLFRHTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O.HI/c1-6-13(7-2)15(20(4)5)12-19-16(17-3)18-11-14-9-8-10-21-14;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 426.39 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111139852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).