2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C18H31IN4 — CID 111085476

IUPAC2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCN1CCC(CCN/C(=N/Cc2ccccc2)N(C)C)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-21(2)18(20-15-17-7-5-4-6-8-17)19-12-9-16-10-13-22(3)14-11-16;/h4-8,16H,9-15H2,1-3H3,(H,19,20);1H
InChIKeyPILIHTXFYLGVGC-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.04
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111085476) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111085476
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCN1CCC(CCN/C(=N/Cc2ccccc2)N(C)C)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-21(2)18(20-15-17-7-5-4-6-8-17)19-12-9-16-10-13-22(3)14-11-16;/h4-8,16H,9-15H2,1-3H3,(H,19,20);1H
InChIKeyPILIHTXFYLGVGC-UHFFFAOYSA-N
XLogP3.04
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111085476) is 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is CN1CCC(CCN/C(=N/Cc2ccccc2)N(C)C)CC1.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PILIHTXFYLGVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-21(2)18(20-15-17-7-5-4-6-8-17)19-12-9-16-10-13-22(3)14-11-16;/h4-8,16H,9-15H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111085476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).