1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C20H32N4OS — CID 111291501

IUPAC1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C20H32N4OS/c1-4-14-26-15-11-22-20(21-2)23-16-19(24-12-5-6-13-24)17-7-9-18(25-3)10-8-17/h4,7-10,19H,1,5-6,11-16H2,2-3H3,(H2,21,22,23)
InChIKeyUSZNWYQOJKFHHV-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.92
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111291501) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111291501
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1
InChIInChI=1S/C20H32N4OS/c1-4-14-26-15-11-22-20(21-2)23-16-19(24-12-5-6-13-24)17-7-9-18(25-3)10-8-17/h4,7-10,19H,1,5-6,11-16H2,2-3H3,(H2,21,22,23)
InChIKeyUSZNWYQOJKFHHV-UHFFFAOYSA-N
XLogP2.92
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.92
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-piperidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111303943
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111224285
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111170626
N-[2-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111309004
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291856
1-[4-(diethylamino)butyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291758
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111308914
1-(2-tert-butylsulfonylethyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111573785
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111291900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111291501) is 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is USZNWYQOJKFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-4-14-26-15-11-22-20(21-2)23-16-19(24-12-5-6-13-24)17-7-9-18(25-3)10-8-17/h4,7-10,19H,1,5-6,11-16H2,2-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 376.57 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111291501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).