1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C17H39IN4O2 — CID 111405358

IUPAC1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCCCOCCOC)N(C)C.I
InChIInChI=1S/C17H38N4O2.HI/c1-7-15(8-2)16(21(4)5)14-20-17(18-3)19-10-9-11-23-13-12-22-6;/h15-16H,7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyQOHPWYPOFRMDKL-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.19
Rot. Bonds13

About 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111405358) has the molecular formula C17H39IN4O2 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111405358
Molecular FormulaC17H39IN4O2
Molecular Weight458.43 g/mol
Exact Mass458.21
IUPAC Name1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)C(CN/C(=N/C)NCCCOCCOC)N(C)C.I
InChIInChI=1S/C17H38N4O2.HI/c1-7-15(8-2)16(21(4)5)14-20-17(18-3)19-10-9-11-23-13-12-22-6;/h15-16H,7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyQOHPWYPOFRMDKL-UHFFFAOYSA-N
XLogP2.19
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.19
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]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976604
1-[2-(dimethylamino)-3-ethylpentyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945531
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406816
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-[2-(dimethylamino)-3-ethylpentyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408382
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-[2-(diethylamino)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406484
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-3-ethylpentyl]-2-methylguanidine
CID 111869570
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111405358) is 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is CCC(CC)C(CN/C(=N/C)NCCCOCCOC)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is QOHPWYPOFRMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O2.HI/c1-7-15(8-2)16(21(4)5)14-20-17(18-3)19-10-9-11-23-13-12-22-6;/h15-16H,7-14H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-3-ethylpentyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 2.19, 13 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]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111405358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).