2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine

C18H30N4 — CID 111057526

IUPAC2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C18H30N4/c1-14-5-7-17(8-6-14)21-18(19)20-9-4-10-22-12-15(2)11-16(3)13-22/h5-8,15-16H,4,9-13H2,1-3H3,(H3,19,20,21)
InChIKeyZKHGSEVYQAYORX-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.09
Rot. Bonds5

About 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine

2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine (PubChem CID 111057526) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
PubChem CID111057526
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C18H30N4/c1-14-5-7-17(8-6-14)21-18(19)20-9-4-10-22-12-15(2)11-16(3)13-22/h5-8,15-16H,4,9-13H2,1-3H3,(H3,19,20,21)
InChIKeyZKHGSEVYQAYORX-UHFFFAOYSA-N
XLogP3.09
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057548
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
1-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine
CID 111057518
1-tert-butyl-2-[3-(3,5-dimethylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057517
1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056937
3-(3,5-dimethylpiperidin-1-yl)-N-(4-methylphenyl)propanamide
CID 2901547
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
1-tert-butyl-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060450
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
2-[3-(cyclopropylmethoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111035230
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine (CID 111057526) is 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCN2CC(C)CC(C)C2)cc1.
What is the InChIKey of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine?
The InChIKey is ZKHGSEVYQAYORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-14-5-7-17(8-6-14)21-18(19)20-9-4-10-22-12-15(2)11-16(3)13-22/h5-8,15-16H,4,9-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine?
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine has a molecular weight of 302.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).