ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

C15H27N5O3 — CID 111163286

IUPACethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(=O)NC1CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H27N5O3/c1-3-16-14(17-11-13(21)18-12-5-6-12)19-7-9-20(10-8-19)15(22)23-4-2/h12H,3-11H2,1-2H3,(H,16,17)(H,18,21)
InChIKeyAFFDZORZJSSSCE-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.00
Rot. Bonds5

About ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163286) has the molecular formula C15H27N5O3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111163286
Molecular FormulaC15H27N5O3
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Nameethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(=O)NC1CC1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H27N5O3/c1-3-16-14(17-11-13(21)18-12-5-6-12)19-7-9-20(10-8-19)15(22)23-4-2/h12H,3-11H2,1-2H3,(H,16,17)(H,18,21)
InChIKeyAFFDZORZJSSSCE-UHFFFAOYSA-N
XLogP0.00
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.00
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

methyl 1-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254850
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
ethyl 4-[3-(cyclopropylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941022
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
N-cyclohexyl-2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111153660
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111243119
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
ethyl 4-[N-ethyl-N'-[(1-ethylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164228
ethyl 4-[N-ethyl-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164794

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate (CID 111163286) is ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC(=O)NC1CC1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AFFDZORZJSSSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O3/c1-3-16-14(17-11-13(21)18-12-5-6-12)19-7-9-20(10-8-19)15(22)23-4-2/h12H,3-11H2,1-2H3,(H,16,17)(H,18,21).
What are the key properties of ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).