1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C19H33IN4O — CID 111251246

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1)NCC(C)N1CCC(C)CC1.I
InChIInChI=1S/C19H32N4O.HI/c1-15-8-10-23(11-9-15)16(2)13-21-19(20-3)22-14-17-6-5-7-18(12-17)24-4;/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyYIRWZTOJGJLIMW-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.10
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111251246) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111251246
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1)NCC(C)N1CCC(C)CC1.I
InChIInChI=1S/C19H32N4O.HI/c1-15-8-10-23(11-9-15)16(2)13-21-19(20-3)22-14-17-6-5-7-18(12-17)24-4;/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyYIRWZTOJGJLIMW-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837034
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111250168
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111250626
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111875973
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111200316
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111924765
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111250023
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111251246) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(OC)c1)NCC(C)N1CCC(C)CC1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is YIRWZTOJGJLIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-15-8-10-23(11-9-15)16(2)13-21-19(20-3)22-14-17-6-5-7-18(12-17)24-4;/h5-7,12,15-16H,8-11,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111251246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).