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

C18H32N4S — CID 111018635

IUPAC1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc(CC)s2)NCC)CC1
InChIInChI=1S/C18H32N4S/c1-4-11-22-12-9-15(10-13-22)21-18(19-6-3)20-14-17-8-7-16(5-2)23-17/h7-8,15H,4-6,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyPJYQJLFXWKJSOI-UHFFFAOYSA-N
MW336.55 g/mol
LogP3.24
Rot. Bonds7

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

1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018635) has the molecular formula C18H32N4S and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018635
Molecular FormulaC18H32N4S
Molecular Weight336.55 g/mol
Exact Mass336.23
IUPAC Name1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/Cc2ccc(CC)s2)NCC)CC1
InChIInChI=1S/C18H32N4S/c1-4-11-22-12-9-15(10-13-22)21-18(19-6-3)20-14-17-8-7-16(5-2)23-17/h7-8,15H,4-6,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyPJYQJLFXWKJSOI-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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

2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017408
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111019636
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771785
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111020000
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018035
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111791685

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111018635) is 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/Cc2ccc(CC)s2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is PJYQJLFXWKJSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S/c1-4-11-22-12-9-15(10-13-22)21-18(19-6-3)20-14-17-8-7-16(5-2)23-17/h7-8,15H,4-6,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 336.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).