1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

C23H41IN4O — CID 111548808

IUPAC1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H40N4O.HI/c1-5-24-23(25-15-12-22(19(3)4)28-6-2)26-21-13-16-27(17-14-21)18-20-10-8-7-9-11-20;/h7-11,19,21-22H,5-6,12-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyOKPKPLWDQOFJBJ-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.28
Rot. Bonds10

About 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (PubChem CID 111548808) has the molecular formula C23H41IN4O and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
PubChem CID111548808
Molecular FormulaC23H41IN4O
Molecular Weight516.51 g/mol
Exact Mass516.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCC(OCC)C(C)C)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H40N4O.HI/c1-5-24-23(25-15-12-22(19(3)4)28-6-2)26-21-13-16-27(17-14-21)18-20-10-8-7-9-11-20;/h7-11,19,21-22H,5-6,12-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyOKPKPLWDQOFJBJ-UHFFFAOYSA-N
XLogP4.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.28
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-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
2-[[[(1-benzylpiperidin-4-yl)amino]-[(3-ethoxy-4-methylpentyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111548894
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-[2-[ethyl(propan-2-yl)amino]ethyl]guanidine
CID 110986864
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
1-(1-benzylpiperidin-4-yl)-2-[2-(tert-butylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111759420
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110987167
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110986773
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110987226
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide (CID 111548808) is 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCC(OCC)C(C)C)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
The InChIKey is OKPKPLWDQOFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O.HI/c1-5-24-23(25-15-12-22(19(3)4)28-6-2)26-21-13-16-27(17-14-21)18-20-10-8-7-9-11-20;/h7-11,19,21-22H,5-6,12-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide has a molecular weight of 516.51 g/mol, XLogP of 4.28, 10 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)-2-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111548808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).