1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C22H37N5OS — CID 111012607

IUPAC1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCC(CC)N1CCCC1=O
InChIInChI=1S/C22H37N5OS/c1-3-18(27-15-7-10-21(27)28)11-12-24-22(23-4-2)25-17-19(20-9-8-16-29-20)26-13-5-6-14-26/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H2,23,24,25)
InChIKeyGOXNSMFAWJQUAN-UHFFFAOYSA-N
MW419.64 g/mol
LogP3.23
Rot. Bonds10

About 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012607) has the molecular formula C22H37N5OS and a molecular weight of 419.64 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012607
Molecular FormulaC22H37N5OS
Molecular Weight419.64 g/mol
Exact Mass419.27
IUPAC Name1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCC(CC)N1CCCC1=O
InChIInChI=1S/C22H37N5OS/c1-3-18(27-15-7-10-21(27)28)11-12-24-22(23-4-2)25-17-19(20-9-8-16-29-20)26-13-5-6-14-26/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H2,23,24,25)
InChIKeyGOXNSMFAWJQUAN-UHFFFAOYSA-N
XLogP3.23
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 53.23
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-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012123
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778288
N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111011559
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011881
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111175538
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011911
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147716

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012607) is 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCC(CC)N1CCCC1=O.
What is the InChIKey of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is GOXNSMFAWJQUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS/c1-3-18(27-15-7-10-21(27)28)11-12-24-22(23-4-2)25-17-19(20-9-8-16-29-20)26-13-5-6-14-26/h8-9,16,18-19H,3-7,10-15,17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 419.64 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).