ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

C18H31N5O2S — CID 111164639

IUPACethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H31N5O2S/c1-5-19-17(20-14-15(21(3)4)16-8-7-13-26-16)22-9-11-23(12-10-22)18(24)25-6-2/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,19,20)
InChIKeyYFTJMJSJFFDKIM-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.09
Rot. Bonds6

About ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164639) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164639
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Nameethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(c1cccs1)N(C)C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H31N5O2S/c1-5-19-17(20-14-15(21(3)4)16-8-7-13-26-16)22-9-11-23(12-10-22)18(24)25-6-2/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,19,20)
InChIKeyYFTJMJSJFFDKIM-UHFFFAOYSA-N
XLogP2.09
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959752
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111186202
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746635
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269625
tert-butyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111028205
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435741
ethyl 4-(2-amino-2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 115286815
ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164575
ethyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163254
ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
ethyl 4-[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (CID 111164639) is ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC(c1cccs1)N(C)C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is YFTJMJSJFFDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-5-19-17(20-14-15(21(3)4)16-8-7-13-26-16)22-9-11-23(12-10-22)18(24)25-6-2/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 381.55 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).