1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C22H38IN5 — CID 110986773

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5.HI/c1-3-23-22(24-16-20-10-13-26(4-2)18-20)25-21-11-14-27(15-12-21)17-19-8-6-5-7-9-19;/h5-9,20-21H,3-4,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyHEADKWVITSDHFC-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.17
Rot. Bonds7

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110986773) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID110986773
Molecular FormulaC22H38IN5
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CC)C1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H37N5.HI/c1-3-23-22(24-16-20-10-13-26(4-2)18-20)25-21-11-14-27(15-12-21)17-19-8-6-5-7-9-19;/h5-9,20-21H,3-4,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyHEADKWVITSDHFC-UHFFFAOYSA-N
XLogP3.17
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.17
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-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 110986774
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986781
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111190685
1-(1-benzylpiperidin-4-yl)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420
ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329667
N-[2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110986633
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111548808
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 110986002

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 110986773) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC)C1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HEADKWVITSDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-3-23-22(24-16-20-10-13-26(4-2)18-20)25-21-11-14-27(15-12-21)17-19-8-6-5-7-9-19;/h5-9,20-21H,3-4,10-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110986773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).