1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C23H35IN4OS — CID 111967300

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCOC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H34N4OS.HI/c1-2-24-23(26-18-22-10-6-17-29-22)25-13-7-16-28-21-11-14-27(15-12-21)19-20-8-4-3-5-9-20;/h3-6,8-10,17,21H,2,7,11-16,18-19H2,1H3,(H2,24,25,26);1H
InChIKeyKUJYYDFKEMMWJB-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.49
Rot. Bonds10

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111967300) has the molecular formula C23H35IN4OS and a molecular weight of 542.53 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111967300
Molecular FormulaC23H35IN4OS
Molecular Weight542.53 g/mol
Exact Mass542.16
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCOC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H34N4OS.HI/c1-2-24-23(26-18-22-10-6-17-29-22)25-13-7-16-28-21-11-14-27(15-12-21)19-20-8-4-3-5-9-20;/h3-6,8-10,17,21H,2,7,11-16,18-19H2,1H3,(H2,24,25,26);1H
InChIKeyKUJYYDFKEMMWJB-UHFFFAOYSA-N
XLogP4.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1,3-diethylguanidine
CID 111752012
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111997536
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111966887
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
N-[2-[[N'-[3-(1-benzylpiperidin-4-yl)oxypropyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111997877
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999114
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111967612
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111966626
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111223339
1-ethyl-3-(3-methoxypropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 110974619

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111967300) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCCCOC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is KUJYYDFKEMMWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS.HI/c1-2-24-23(26-18-22-10-6-17-29-22)25-13-7-16-28-21-11-14-27(15-12-21)19-20-8-4-3-5-9-20;/h3-6,8-10,17,21H,2,7,11-16,18-19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 542.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111967300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).