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

C26H39IN4O2 — CID 111967540

IUPAC1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCCc1ccccc1OC.I
InChIInChI=1S/C26H38N4O2.HI/c1-27-26(29-17-13-23-11-6-7-12-25(23)31-2)28-16-8-20-32-24-14-18-30(19-15-24)21-22-9-4-3-5-10-22;/h3-7,9-12,24H,8,13-21H2,1-2H3,(H2,27,28,29);1H
InChIKeyMMBPAPKUUAOZKQ-UHFFFAOYSA-N
MW566.53 g/mol
LogP4.09
Rot. Bonds11

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

1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111967540) has the molecular formula C26H39IN4O2 and a molecular weight of 566.53 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111967540
Molecular FormulaC26H39IN4O2
Molecular Weight566.53 g/mol
Exact Mass566.21
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCCc1ccccc1OC.I
InChIInChI=1S/C26H38N4O2.HI/c1-27-26(29-17-13-23-11-6-7-12-25(23)31-2)28-16-8-20-32-24-14-18-30(19-15-24)21-22-9-4-3-5-10-22;/h3-7,9-12,24H,8,13-21H2,1-2H3,(H2,27,28,29);1H
InChIKeyMMBPAPKUUAOZKQ-UHFFFAOYSA-N
XLogP4.09
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.09
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]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111966626
1-(3-cyclopentyloxypropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340712
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-(5-cyclohexyloxypentyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111766075
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111967319
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111966593
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339085
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109406487

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111967540) is 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCOC1CCN(Cc2ccccc2)CC1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MMBPAPKUUAOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2.HI/c1-27-26(29-17-13-23-11-6-7-12-25(23)31-2)28-16-8-20-32-24-14-18-30(19-15-24)21-22-9-4-3-5-10-22;/h3-7,9-12,24H,8,13-21H2,1-2H3,(H2,27,28,29);1H.
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 4.09, 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-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111967540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).