1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide

C18H31IN4 — CID 111779132

IUPAC1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)NCc2ccccc2)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-3-22-13-10-16(11-14-22)9-12-20-18(19-2)21-15-17-7-5-4-6-8-17;/h4-8,16H,3,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyQARSXFMYZUJOOB-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.09
Rot. Bonds6

About 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111779132) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111779132
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N/C)NCc2ccccc2)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-3-22-13-10-16(11-14-22)9-12-20-18(19-2)21-15-17-7-5-4-6-8-17;/h4-8,16H,3,9-15H2,1-2H3,(H2,19,20,21);1H
InChIKeyQARSXFMYZUJOOB-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
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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Related Compounds

1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786902
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111786266
1-[(2-chlorophenyl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111781570
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786344
1-benzyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 110952590
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111782570
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111785961
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198845
1-benzyl-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110954003
2-methyl-1-(naphthalen-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111998688
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109459040

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111779132) is 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCN1CCC(CCN/C(=N/C)NCc2ccccc2)CC1.I.
What is the InChIKey of 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QARSXFMYZUJOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-3-22-13-10-16(11-14-22)9-12-20-18(19-2)21-15-17-7-5-4-6-8-17;/h4-8,16H,3,9-15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111779132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).