1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C17H37IN4O — CID 111606782

IUPAC1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N/C)NCC(C)(C)OC.I
InChIInChI=1S/C17H36N4O.HI/c1-6-7-11-21-12-9-8-10-15(21)13-19-16(18-4)20-14-17(2,3)22-5;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyXHWQDBHJVGLLML-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.85
Rot. Bonds8

About 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111606782) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111606782
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESCCCCN1CCCCC1CN/C(=N/C)NCC(C)(C)OC.I
InChIInChI=1S/C17H36N4O.HI/c1-6-7-11-21-12-9-8-10-15(21)13-19-16(18-4)20-14-17(2,3)22-5;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyXHWQDBHJVGLLML-UHFFFAOYSA-N
XLogP2.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.85
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-[(1-butylpiperidin-2-yl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934796
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405980
1-[(1-butylpiperidin-2-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962008
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111608048
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111694141
1-butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111150136
tert-butyl 2-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111605363
1-[2-(2-butoxyethoxy)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111694142
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[(1-butylpiperidin-2-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111280770
4-[[[N-[(1-butylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874002
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111606782) is 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is CCCCN1CCCCC1CN/C(=N/C)NCC(C)(C)OC.I.
What is the InChIKey of 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XHWQDBHJVGLLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-6-7-11-21-12-9-8-10-15(21)13-19-16(18-4)20-14-17(2,3)22-5;/h15H,6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butylpiperidin-2-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).