2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C24H33N5OS — CID 111011469

IUPAC2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCCCC2=O)cc1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C24H33N5OS/c1-25-24(27-18-21(22-7-6-16-31-22)28-13-4-5-14-28)26-17-19-9-11-20(12-10-19)29-15-3-2-8-23(29)30/h6-7,9-12,16,21H,2-5,8,13-15,17-18H2,1H3,(H2,25,26,27)
InChIKeyIWMWXARGTCBKPJ-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.77
Rot. Bonds7

About 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111011469) has the molecular formula C24H33N5OS and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111011469
Molecular FormulaC24H33N5OS
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Name2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCCCC2=O)cc1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C24H33N5OS/c1-25-24(27-18-21(22-7-6-16-31-22)28-13-4-5-14-28)26-17-19-9-11-20(12-10-19)29-15-3-2-8-23(29)30/h6-7,9-12,16,21H,2-5,8,13-15,17-18H2,1H3,(H2,25,26,27)
InChIKeyIWMWXARGTCBKPJ-UHFFFAOYSA-N
XLogP3.77
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.77
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

2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012430
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111291829
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111011642
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412250
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414125
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111011469) is 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is C/N=C(/NCc1ccc(N2CCCCC2=O)cc1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is IWMWXARGTCBKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5OS/c1-25-24(27-18-21(22-7-6-16-31-22)28-13-4-5-14-28)26-17-19-9-11-20(12-10-19)29-15-3-2-8-23(29)30/h6-7,9-12,16,21H,2-5,8,13-15,17-18H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 439.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111011469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).