1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine

C20H34N4OS — CID 111674376

IUPAC1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C20H34N4OS/c1-4-21-20(23-14-17(3)13-18-8-6-12-26-18)22-10-9-19(25)24-11-5-7-16(2)15-24/h6,8,12,16-17H,4-5,7,9-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyCBMGOPAHJCVPPW-UHFFFAOYSA-N
MW378.59 g/mol
LogP3.13
Rot. Bonds8

About 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine

1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111674376) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111674376
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cc1cccs1)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C20H34N4OS/c1-4-21-20(23-14-17(3)13-18-8-6-12-26-18)22-10-9-19(25)24-11-5-7-16(2)15-24/h6,8,12,16-17H,4-5,7,9-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyCBMGOPAHJCVPPW-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
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

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673556
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673883
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111266333
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
ethyl 4-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111516205
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111713378
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111674389
1-cyclopropyl-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111495559
1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111515345
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111284517
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673616

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111674376) is 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine is CCN/C(=N\CC(C)Cc1cccs1)NCCC(=O)N1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is CBMGOPAHJCVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-4-21-20(23-14-17(3)13-18-8-6-12-26-18)22-10-9-19(25)24-11-5-7-16(2)15-24/h6,8,12,16-17H,4-5,7,9-11,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 378.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111674376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).