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

C19H33IN4 — CID 111621815

IUPAC2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C)CC1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C19H32N4.HI/c1-15-5-7-18(8-6-15)16(2)13-21-19(20-3)22-14-17-9-11-23(4)12-10-17;/h5-8,16-17H,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyMRTGTSDHYXTKRS-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.22
Rot. Bonds5

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

2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111621815) has the molecular formula C19H33IN4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111621815
Molecular FormulaC19H33IN4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(C)CC1)NCC(C)c1ccc(C)cc1.I
InChIInChI=1S/C19H32N4.HI/c1-15-5-7-18(8-6-15)16(2)13-21-19(20-3)22-14-17-9-11-23(4)12-10-17;/h5-8,16-17H,9-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyMRTGTSDHYXTKRS-UHFFFAOYSA-N
XLogP3.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.22
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-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111622539
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111621621
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622018
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111357295
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111659856
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795722
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111622659
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621783
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111622503
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111641494
2-methyl-1-[2-(4-methylphenyl)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111621866
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111621815) is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(C)CC1)NCC(C)c1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is MRTGTSDHYXTKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4.HI/c1-15-5-7-18(8-6-15)16(2)13-21-19(20-3)22-14-17-9-11-23(4)12-10-17;/h5-8,16-17H,9-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 444.41 g/mol, XLogP of 3.22, 5 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-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111621815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).