1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

C18H29IN4O — CID 110953435

IUPAC1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCC(C)C1)NCc1ccccc1.I
InChIInChI=1S/C18H28N4O.HI/c1-15-7-6-12-22(14-15)17(23)10-11-20-18(19-2)21-13-16-8-4-3-5-9-16;/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeySEYMZSMRHSVODC-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.62
Rot. Bonds5

About 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 110953435) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID110953435
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCC(C)C1)NCc1ccccc1.I
InChIInChI=1S/C18H28N4O.HI/c1-15-7-6-12-22(14-15)17(23)10-11-20-18(19-2)21-13-16-8-4-3-5-9-16;/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeySEYMZSMRHSVODC-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412751
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111845375
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857315
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412752
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326575
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111395240
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111010893
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522585
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295786
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110996255
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 110953435) is 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCCC(C)C1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is SEYMZSMRHSVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-15-7-6-12-22(14-15)17(23)10-11-20-18(19-2)21-13-16-8-4-3-5-9-16;/h3-5,8-9,15H,6-7,10-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 110953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).