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

C20H35IN4 — CID 111621621

IUPAC2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)NCC(C)c2ccc(C)cc2)C1.I
InChIInChI=1S/C20H34N4.HI/c1-5-11-24-12-10-18(15-24)14-23-20(21-4)22-13-17(3)19-8-6-16(2)7-9-19;/h6-9,17-18H,5,10-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyYCWFCFPCWAUKLM-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.61
Rot. Bonds7

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

2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111621621) has the molecular formula C20H35IN4 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111621621
Molecular FormulaC20H35IN4
Molecular Weight458.43 g/mol
Exact Mass458.19
IUPAC Name2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)NCC(C)c2ccc(C)cc2)C1.I
InChIInChI=1S/C20H34N4.HI/c1-5-11-24-12-10-18(15-24)14-23-20(21-4)22-13-17(3)19-8-6-16(2)7-9-19;/h6-9,17-18H,5,10-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyYCWFCFPCWAUKLM-UHFFFAOYSA-N
XLogP3.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.61
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-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111621815
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111659856
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111685068
2-methyl-1-(5-methylhexan-2-yl)-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111203587
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622018
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111709581
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111304122
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968006
1-(furan-2-ylmethyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110934528

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111621621) is 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N\C)NCC(C)c2ccc(C)cc2)C1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YCWFCFPCWAUKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4.HI/c1-5-11-24-12-10-18(15-24)14-23-20(21-4)22-13-17(3)19-8-6-16(2)7-9-19;/h6-9,17-18H,5,10-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 3.61, 7 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-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111621621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).