1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine

C19H24N4OS — CID 111257463

IUPAC1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1cccs1
InChIInChI=1S/C19H24N4OS/c1-2-20-19(22-14-17-5-4-12-25-17)21-13-15-7-9-16(10-8-15)23-11-3-6-18(23)24/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,20,21,22)
InChIKeyQYRGJDPXMIWWHA-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.13
Rot. Bonds6

About 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine

1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111257463) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111257463
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1cccs1
InChIInChI=1S/C19H24N4OS/c1-2-20-19(22-14-17-5-4-12-25-17)21-13-15-7-9-16(10-8-15)23-11-3-6-18(23)24/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,20,21,22)
InChIKeyQYRGJDPXMIWWHA-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.13
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

1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412922
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412648
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412647
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111414127
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110938384
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012430
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111894119
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-ethyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941347
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111257463) is 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is QYRGJDPXMIWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-2-20-19(22-14-17-5-4-12-25-17)21-13-15-7-9-16(10-8-15)23-11-3-6-18(23)24/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 356.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111257463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).