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

C21H35IN4O — CID 111622135

IUPAC2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C21H34N4O.HI/c1-16-7-9-19(10-8-16)18(3)14-24-21(22-4)23-12-11-20(26)25-13-5-6-17(2)15-25;/h7-10,17-18H,5-6,11-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyCOTGPHIWRKXKQQ-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.53
Rot. Bonds6

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

2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 111622135) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID111622135
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCCC(C)C1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C21H34N4O.HI/c1-16-7-9-19(10-8-16)18(3)14-24-21(22-4)23-12-11-20(26)25-13-5-6-17(2)15-25;/h7-10,17-18H,5-6,11-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyCOTGPHIWRKXKQQ-UHFFFAOYSA-N
XLogP3.53
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.53
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-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111622310
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326575
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-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673556
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111388620
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111404802
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 111622135) is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is C/N=C(\NCCC(=O)N1CCCC(C)C1)NCC(C)c1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is COTGPHIWRKXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-16-7-9-19(10-8-16)18(3)14-24-21(22-4)23-12-11-20(26)25-13-5-6-17(2)15-25;/h7-10,17-18H,5-6,11-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).