1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C18H30N4OS — CID 111303943

IUPAC1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C18H30N4OS/c1-3-13-24-14-9-20-18(19-2)21-15-16(17-8-7-12-23-17)22-10-5-4-6-11-22/h3,7-8,12,16H,1,4-6,9-11,13-15H2,2H3,(H2,19,20,21)
InChIKeyPELPCMHCIHMYIG-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.89
Rot. Bonds9

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111303943) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111303943
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C18H30N4OS/c1-3-13-24-14-9-20-18(19-2)21-15-16(17-8-7-12-23-17)22-10-5-4-6-11-22/h3,7-8,12,16H,1,4-6,9-11,13-15H2,2H3,(H2,19,20,21)
InChIKeyPELPCMHCIHMYIG-UHFFFAOYSA-N
XLogP2.89
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981921
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111762143
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111291501
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111500843
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111303644
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007978

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111303943) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is PELPCMHCIHMYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-3-13-24-14-9-20-18(19-2)21-15-16(17-8-7-12-23-17)22-10-5-4-6-11-22/h3,7-8,12,16H,1,4-6,9-11,13-15H2,2H3,(H2,19,20,21).
What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 350.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111303943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).