1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H40IN5 — CID 111786902

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N\C)NCc2ccc(CN3CCCC3)cc2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-3-27-16-11-20(12-17-27)10-13-25-23(24-2)26-18-21-6-8-22(9-7-21)19-28-14-4-5-15-28;/h6-9,20H,3-5,10-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyUHYKQZQWIDUAJA-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.69
Rot. Bonds8

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111786902) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111786902
Molecular FormulaC23H40IN5
Molecular Weight513.51 g/mol
Exact Mass513.23
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCC(CCN/C(=N\C)NCc2ccc(CN3CCCC3)cc2)CC1.I
InChIInChI=1S/C23H39N5.HI/c1-3-27-16-11-20(12-17-27)10-13-25-23(24-2)26-18-21-6-8-22(9-7-21)19-28-14-4-5-15-28;/h6-9,20H,3-5,10-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyUHYKQZQWIDUAJA-UHFFFAOYSA-N
XLogP3.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.69
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-benzyl-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779132
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-[(2-chlorophenyl)methyl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 111781570
2-methyl-1-pentyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111129289
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786344
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393970
2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111394366
2-methyl-1-(3-methylsulfanylpropyl)-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111786877
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411430
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,3-dimethylguanidine
CID 110915941
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111786902) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN1CCC(CCN/C(=N\C)NCc2ccc(CN3CCCC3)cc2)CC1.I.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UHYKQZQWIDUAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-3-27-16-11-20(12-17-27)10-13-25-23(24-2)26-18-21-6-8-22(9-7-21)19-28-14-4-5-15-28;/h6-9,20H,3-5,10-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111786902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).