ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C17H32N4O3 — CID 111156289

IUPACethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCC(=O)NC(C)CC)CC1
InChIInChI=1S/C17H32N4O3/c1-5-13(3)20-15(22)7-10-19-17(18-4)21-11-8-14(9-12-21)16(23)24-6-2/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,22)
InChIKeyHRTSJKZFSUOZPA-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.14
Rot. Bonds7

About ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156289) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111156289
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nameethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCC(=O)NC(C)CC)CC1
InChIInChI=1S/C17H32N4O3/c1-5-13(3)20-15(22)7-10-19-17(18-4)21-11-8-14(9-12-21)16(23)24-6-2/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,22)
InChIKeyHRTSJKZFSUOZPA-UHFFFAOYSA-N
XLogP1.14
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.14
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 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
N-butan-2-yl-3-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
CID 111746337
ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
methyl 1-[N'-[3-(butan-2-ylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111252801
ethyl 1-[N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157413
3-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111210468
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111156289) is ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCC(=O)NC(C)CC)CC1.
What is the InChIKey of ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is HRTSJKZFSUOZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-5-13(3)20-15(22)7-10-19-17(18-4)21-11-8-14(9-12-21)16(23)24-6-2/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,22).
What are the key properties of ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).