1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine

C17H27ClN4O2S — CID 109462816

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCC(C)(C)S(C)(=O)=O)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H27ClN4O2S/c1-17(2,25(4,23)24)12-20-16(19-3)21-14-8-9-22(11-14)15-7-5-6-13(18)10-15/h5-7,10,14H,8-9,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyCYFVQHQAFWVPCC-UHFFFAOYSA-N
MW386.95 g/mol
LogP1.91
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 109462816) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID109462816
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESC/N=C(\NCC(C)(C)S(C)(=O)=O)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C17H27ClN4O2S/c1-17(2,25(4,23)24)12-20-16(19-3)21-14-8-9-22(11-14)15-7-5-6-13(18)10-15/h5-7,10,14H,8-9,11-12H2,1-4H3,(H2,19,20,21)
InChIKeyCYFVQHQAFWVPCC-UHFFFAOYSA-N
XLogP1.91
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109463340
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 109462606
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 109464073
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine
CID 109463870
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(cyclopropylmethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 109463853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 109463184
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109463183

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 109462816) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is C/N=C(\NCC(C)(C)S(C)(=O)=O)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is CYFVQHQAFWVPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S/c1-17(2,25(4,23)24)12-20-16(19-3)21-14-8-9-22(11-14)15-7-5-6-13(18)10-15/h5-7,10,14H,8-9,11-12H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 386.95 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 109462816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).