1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine

C18H32N4S — CID 111957325

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCc2ccc(CC)s2)CC1
InChIInChI=1S/C18H32N4S/c1-4-10-22-11-8-15(9-12-22)13-20-18(19-3)21-14-17-7-6-16(5-2)23-17/h6-7,15H,4-5,8-14H2,1-3H3,(H2,19,20,21)
InChIKeyXNLUOLYKVLRSGM-UHFFFAOYSA-N
MW336.55 g/mol
LogP3.10
Rot. Bonds7

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111957325) has the molecular formula C18H32N4S and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111957325
Molecular FormulaC18H32N4S
Molecular Weight336.55 g/mol
Exact Mass336.23
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/C)NCc2ccc(CC)s2)CC1
InChIInChI=1S/C18H32N4S/c1-4-10-22-11-8-15(9-12-22)13-20-18(19-3)21-14-17-7-6-16(5-2)23-17/h6-7,15H,4-5,8-14H2,1-3H3,(H2,19,20,21)
InChIKeyXNLUOLYKVLRSGM-UHFFFAOYSA-N
XLogP3.10
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 53.10
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-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111956852
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111523837
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111260541
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111957331
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897372
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-(furan-2-ylmethyl)-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110934528
2-methyl-1-[(1-propylpyrrolidin-3-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968006
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111533356
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111899334
1-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
2-methyl-1-(1-phenylethyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 110950300

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111957325) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/C)NCc2ccc(CC)s2)CC1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is XNLUOLYKVLRSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S/c1-4-10-22-11-8-15(9-12-22)13-20-18(19-3)21-14-17-7-6-16(5-2)23-17/h6-7,15H,4-5,8-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 336.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111957325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).