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

C23H33IN4O2 — CID 110985725

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(OC)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(25-13-16-29-22-10-6-9-21(17-22)28-2)26-20-11-14-27(15-12-20)18-19-7-4-3-5-8-19;/h3-10,17,20H,11-16,18H2,1-2H3,(H2,24,25,26);1H
InChIKeyQGOORKXYCGQEHZ-UHFFFAOYSA-N
MW524.45 g/mol
LogP3.52
Rot. Bonds8

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

1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110985725) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110985725
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1cccc(OC)c1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C23H32N4O2.HI/c1-24-23(25-13-16-29-22-10-6-9-21(17-22)28-2)26-20-11-14-27(15-12-20)18-19-7-4-3-5-8-19;/h3-10,17,20H,11-16,18H2,1-2H3,(H2,24,25,26);1H
InChIKeyQGOORKXYCGQEHZ-UHFFFAOYSA-N
XLogP3.52
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 53.52
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-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110985726
1-(1-benzylpiperidin-4-yl)-3-[2-(3,4-difluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111548902
1-(1-benzylpiperidin-4-yl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 110985979
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963989
1-(1-benzylpiperidin-4-yl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 110987566
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111795725
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 110987479
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110985329
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110986921
1-(1-benzylpiperidin-4-yl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110987009
1-[2-(3-chlorophenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318488

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 110985725) is 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1cccc(OC)c1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QGOORKXYCGQEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-24-23(25-13-16-29-22-10-6-9-21(17-22)28-2)26-20-11-14-27(15-12-20)18-19-7-4-3-5-8-19;/h3-10,17,20H,11-16,18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110985725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).