ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

C18H35N5O4 — CID 111163739

IUPACethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCN(C)C(=O)OC(C)(C)C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H35N5O4/c1-7-19-15(20-9-10-21(6)16(24)27-18(3,4)5)22-11-13-23(14-12-22)17(25)26-8-2/h7-14H2,1-6H3,(H,19,20)
InChIKeyGDMNANDRQGFLPL-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.59
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163739) has the molecular formula C18H35N5O4 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163739
Molecular FormulaC18H35N5O4
Molecular Weight385.51 g/mol
Exact Mass385.27
IUPAC Nameethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCN(C)C(=O)OC(C)(C)C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H35N5O4/c1-7-19-15(20-9-10-21(6)16(24)27-18(3,4)5)22-11-13-23(14-12-22)17(25)26-8-2/h7-14H2,1-6H3,(H,19,20)
InChIKeyGDMNANDRQGFLPL-UHFFFAOYSA-N
XLogP1.59
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.59
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'}

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Related Compounds

tert-butyl N-[2-[[ethylamino-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111167622
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
tert-butyl N-ethyl-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]carbamate
CID 110956280
tert-butyl N-[4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butan-2-yl]-N-methylcarbamate
CID 111826130
tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate
CID 109434749
ethyl 4-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163977
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
tert-butyl N-[3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779176
ethyl 4-[N'-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162869
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163739) is ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CCN(C)C(=O)OC(C)(C)C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is GDMNANDRQGFLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O4/c1-7-19-15(20-9-10-21(6)16(24)27-18(3,4)5)22-11-13-23(14-12-22)17(25)26-8-2/h7-14H2,1-6H3,(H,19,20).
What are the key properties of ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).