1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

C22H37IN4 — CID 111855145

IUPAC1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCC1CCN(C)CC1.I
InChIInChI=1S/C22H36N4.HI/c1-3-23-21(24-15-10-19-11-16-26(2)17-12-19)25-18-22(13-7-14-22)20-8-5-4-6-9-20;/h4-6,8-9,19H,3,7,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyWLNXTBARUMNTFZ-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.01
Rot. Bonds7

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

1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111855145) has the molecular formula C22H37IN4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111855145
Molecular FormulaC22H37IN4
Molecular Weight484.47 g/mol
Exact Mass484.21
IUPAC Name1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CCC1)NCCC1CCN(C)CC1.I
InChIInChI=1S/C22H36N4.HI/c1-3-23-21(24-15-10-19-11-16-26(2)17-12-19)25-18-22(13-7-14-22)20-8-5-4-6-9-20;/h4-6,8-9,19H,3,7,10-18H2,1-2H3,(H2,23,24,25);1H
InChIKeyWLNXTBARUMNTFZ-UHFFFAOYSA-N
XLogP4.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.01
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-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111344761
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856812
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852916

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111855145) is 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CCC1)NCCC1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is WLNXTBARUMNTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4.HI/c1-3-23-21(24-15-10-19-11-16-26(2)17-12-19)25-18-22(13-7-14-22)20-8-5-4-6-9-20;/h4-6,8-9,19H,3,7,10-18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 484.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).