1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C20H32N4O2S — CID 111142990

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H32N4O2S/c1-2-21-20(23-19-10-13-27(25,26)16-19)22-14-17-8-4-5-9-18(17)15-24-11-6-3-7-12-24/h4-5,8-9,19H,2-3,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeySEFMJIQZPCJYJY-UHFFFAOYSA-N
MW392.57 g/mol
LogP1.91
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111142990) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111142990
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H32N4O2S/c1-2-21-20(23-19-10-13-27(25,26)16-19)22-14-17-8-4-5-9-18(17)15-24-11-6-3-7-12-24/h4-5,8-9,19H,2-3,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeySEFMJIQZPCJYJY-UHFFFAOYSA-N
XLogP1.91
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
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

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111141957
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111141665
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111142851
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111995518
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111141721
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111140751
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111140462
N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927610
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 111141062
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111140292
3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110986085

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111142990) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCCC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is SEFMJIQZPCJYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-2-21-20(23-19-10-13-27(25,26)16-19)22-14-17-8-4-5-9-18(17)15-24-11-6-3-7-12-24/h4-5,8-9,19H,2-3,6-7,10-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 392.57 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111142990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).