1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

C21H37IN4O2 — CID 111966626

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCCOC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-22-21(23-12-6-16-26-2)24-13-7-17-27-20-10-14-25(15-11-20)18-19-8-4-3-5-9-19;/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyKWSRQXGYBPGNQB-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.88
Rot. Bonds11

About 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111966626) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111966626
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC)NCCCOC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H36N4O2.HI/c1-22-21(23-12-6-16-26-2)24-13-7-17-27-20-10-14-25(15-11-20)18-19-8-4-3-5-9-19;/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyKWSRQXGYBPGNQB-UHFFFAOYSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 52.88
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

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999112
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967970
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111967540
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111966593
1-[4-(4-benzylpiperazin-1-yl)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975661
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111967319
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109406487
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394100
1-(3-methoxypropyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110974215
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111221812
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967300

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide (CID 111966626) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC)NCCCOC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is KWSRQXGYBPGNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-22-21(23-12-6-16-26-2)24-13-7-17-27-20-10-14-25(15-11-20)18-19-8-4-3-5-9-19;/h3-5,8-9,20H,6-7,10-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.88, 11 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-(3-methoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111966626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).