1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C17H30N4S — CID 111899133

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCc1ccc(C)s1
InChIInChI=1S/C17H30N4S/c1-13-9-14(2)12-21(11-13)8-7-19-17(18-4)20-10-16-6-5-15(3)22-16/h5-6,13-14H,7-12H2,1-4H3,(H2,18,19,20)
InChIKeyPYZFSJXKCDUVHK-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899133) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899133
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCc1ccc(C)s1
InChIInChI=1S/C17H30N4S/c1-13-9-14(2)12-21(11-13)8-7-19-17(18-4)20-10-16-6-5-15(3)22-16/h5-6,13-14H,7-12H2,1-4H3,(H2,18,19,20)
InChIKeyPYZFSJXKCDUVHK-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899132
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897369
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968219
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523238
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899370
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053565
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111593963
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999435
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899133) is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCN1CC(C)CC(C)C1)NCc1ccc(C)s1.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is PYZFSJXKCDUVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-13-9-14(2)12-21(11-13)8-7-19-17(18-4)20-10-16-6-5-15(3)22-16/h5-6,13-14H,7-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 322.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).