1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide

C27H41IN4O — CID 110987167

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H40N4O.HI/c1-2-28-27(29-18-9-10-21-32-22-17-24-11-5-3-6-12-24)30-26-15-19-31(20-16-26)23-25-13-7-4-8-14-25;/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H2,28,29,30);1H
InChIKeyQRCJTBOWJLOMFL-UHFFFAOYSA-N
MW564.56 g/mol
LogP4.86
Rot. Bonds12

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (PubChem CID 110987167) has the molecular formula C27H41IN4O and a molecular weight of 564.56 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
PubChem CID110987167
Molecular FormulaC27H41IN4O
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C27H40N4O.HI/c1-2-28-27(29-18-9-10-21-32-22-17-24-11-5-3-6-12-24)30-26-15-19-31(20-16-26)23-25-13-7-4-8-14-25;/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H2,28,29,30);1H
InChIKeyQRCJTBOWJLOMFL-UHFFFAOYSA-N
XLogP4.86
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-phenylethoxy)butyl]guanidine
CID 110987168
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 110986644
1-cyclopropyl-3-ethyl-2-[3-(2-phenylethoxy)propyl]guanidine
CID 110989421
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 110986581
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111190623
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
1-ethyl-3-(2-methylcyclopropyl)-2-[4-(2-phenylethoxy)butyl]guanidine
CID 111961129
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-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110985851

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide (CID 110987167) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCOCCc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
The InChIKey is QRCJTBOWJLOMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O.HI/c1-2-28-27(29-18-9-10-21-32-22-17-24-11-5-3-6-12-24)30-26-15-19-31(20-16-26)23-25-13-7-4-8-14-25;/h3-8,11-14,26H,2,9-10,15-23H2,1H3,(H2,28,29,30);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide has a molecular weight of 564.56 g/mol, XLogP of 4.86, 12 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-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 110987167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).