1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C18H39IN4 — CID 111159466

IUPAC1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCCCN1CCC(C)CC1)NCC.I
InChIInChI=1S/C18H38N4.HI/c1-5-7-13-21(4)18(19-6-2)20-12-8-9-14-22-15-10-17(3)11-16-22;/h17H,5-16H2,1-4H3,(H,19,20);1H
InChIKeyZQWPKRLUBDIZNX-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.81
Rot. Bonds9

About 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111159466) has the molecular formula C18H39IN4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111159466
Molecular FormulaC18H39IN4
Molecular Weight438.44 g/mol
Exact Mass438.22
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCCCN1CCC(C)CC1)NCC.I
InChIInChI=1S/C18H38N4.HI/c1-5-7-13-21(4)18(19-6-2)20-12-8-9-14-22-15-10-17(3)11-16-22;/h17H,5-16H2,1-4H3,(H,19,20);1H
InChIKeyZQWPKRLUBDIZNX-UHFFFAOYSA-N
XLogP3.81
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386932
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111160379
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111159043
2-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387833
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
1-cyclopropyl-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110989230
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111160155
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111160147

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111159466) is 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCCCN(C)/C(=N/CCCCN1CCC(C)CC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is ZQWPKRLUBDIZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4.HI/c1-5-7-13-21(4)18(19-6-2)20-12-8-9-14-22-15-10-17(3)11-16-22;/h17H,5-16H2,1-4H3,(H,19,20);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 438.44 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111159466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).