2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine

C20H33N5O2S — CID 111583996

IUPAC2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCN1CCCS1(=O)=O
InChIInChI=1S/C20H33N5O2S/c1-2-21-20(22-11-14-25-13-7-15-28(25,26)27)23-16-19-10-6-12-24(19)17-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H2,21,22,23)
InChIKeyJWYOMUJAYMGMTA-UHFFFAOYSA-N
MW407.58 g/mol
LogP1.24
Rot. Bonds8

About 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine (PubChem CID 111583996) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
PubChem CID111583996
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC Name2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCCN1Cc1ccccc1)NCCN1CCCS1(=O)=O
InChIInChI=1S/C20H33N5O2S/c1-2-21-20(22-11-14-25-13-7-15-28(25,26)27)23-16-19-10-6-12-24(19)17-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H2,21,22,23)
InChIKeyJWYOMUJAYMGMTA-UHFFFAOYSA-N
XLogP1.24
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.24
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-benzylpyrrolidin-2-yl)methyl]-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111583322
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(2-hydroxyethyl)guanidine
CID 111985241
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(1-benzylpyrrolidin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111583719
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111583708
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111583369
methyl 5-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111583883
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111583037
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
2-[(1-benzylpiperidin-2-yl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146685
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111583784
2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134894

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine (CID 111583996) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCN1CCCS1(=O)=O.
What is the InChIKey of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine?
The InChIKey is JWYOMUJAYMGMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-2-21-20(22-11-14-25-13-7-15-28(25,26)27)23-16-19-10-6-12-24(19)17-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H2,21,22,23).
What are the key properties of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine?
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine has a molecular weight of 407.58 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111583996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).