ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate

C14H27N5O3 — CID 111164107

IUPACethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCCNC(=O)CN/C(=N\C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H27N5O3/c1-4-6-16-12(20)11-17-13(15-3)18-7-9-19(10-8-18)14(21)22-5-2/h4-11H2,1-3H3,(H,15,17)(H,16,20)
InChIKeyACODNBNWLZSIME-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.14
Rot. Bonds5

About ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164107) has the molecular formula C14H27N5O3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111164107
Molecular FormulaC14H27N5O3
Molecular Weight313.40 g/mol
Exact Mass313.21
IUPAC Nameethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCCNC(=O)CN/C(=N\C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H27N5O3/c1-4-6-16-12(20)11-17-13(15-3)18-7-9-19(10-8-18)14(21)22-5-2/h4-11H2,1-3H3,(H,15,17)(H,16,20)
InChIKeyACODNBNWLZSIME-UHFFFAOYSA-N
XLogP-0.14
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.14
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

ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164189
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
2-[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111744212
ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
CID 108957032
2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 111745523
2-[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]-N-propylacetamide
CID 109490288
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
ethyl 4-[N-[2-(5-chlorothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111164107) is ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate is CCCNC(=O)CN/C(=N\C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is ACODNBNWLZSIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O3/c1-4-6-16-12(20)11-17-13(15-3)18-7-9-19(10-8-18)14(21)22-5-2/h4-11H2,1-3H3,(H,15,17)(H,16,20).
What are the key properties of ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).