ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C17H26N4O5 — CID 111163298

IUPACethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cc(C(=O)OC)c(C)o2)CC1
InChIInChI=1S/C17H26N4O5/c1-5-25-17(23)21-8-6-20(7-9-21)16(18-3)19-11-13-10-14(12(2)26-13)15(22)24-4/h10H,5-9,11H2,1-4H3,(H,18,19)
InChIKeyDSIQZQUGMPVUOF-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.22
Rot. Bonds4

About ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163298) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163298
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Nameethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2cc(C(=O)OC)c(C)o2)CC1
InChIInChI=1S/C17H26N4O5/c1-5-25-17(23)21-8-6-20(7-9-21)16(18-3)19-11-13-10-14(12(2)26-13)15(22)24-4/h10H,5-9,11H2,1-4H3,(H,18,19)
InChIKeyDSIQZQUGMPVUOF-UHFFFAOYSA-N
XLogP1.22
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]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

methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
methyl 5-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 110947442
methyl 5-[[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 119144413
methyl 5-[[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 110984907
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 5-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119731037
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164615
ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111511251
methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111527124
ethyl 4-[N-[[2-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164164
methyl 5-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 111928879

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111163298) is ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCc2cc(C(=O)OC)c(C)o2)CC1.
What is the InChIKey of ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is DSIQZQUGMPVUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-5-25-17(23)21-8-6-20(7-9-21)16(18-3)19-11-13-10-14(12(2)26-13)15(22)24-4/h10H,5-9,11H2,1-4H3,(H,18,19).
What are the key properties of ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).