ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate

C14H27N3O3 — CID 109012229

IUPACethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)CCN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H27N3O3/c1-3-5-7-15-13(18)6-8-16-9-11-17(12-10-16)14(19)20-4-2/h3-12H2,1-2H3,(H,15,18)
InChIKeyWJCGILBDCTZUTE-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.07
Rot. Bonds7

About ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 109012229) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID109012229
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nameethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCCCNC(=O)CCN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H27N3O3/c1-3-5-7-15-13(18)6-8-16-9-11-17(12-10-16)14(19)20-4-2/h3-12H2,1-2H3,(H,15,18)
InChIKeyWJCGILBDCTZUTE-UHFFFAOYSA-N
XLogP1.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(butylamino)-3-oxopropyl]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

N-butyl-3-(4-ethylpiperazin-1-yl)propanamide
CID 109012188
N-butyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109012187
ethyl 4-[3-(butylamino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108941411
ethyl 4-hexylpiperazine-1-carboxylate
CID 78822686
ethyl 4-[3-(2-methylpropylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 109012603
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
N-butyl-3-(4-methylpiperidin-1-yl)propanamide
CID 109012179
ethyl 4-[3-(cyclopropylamino)-3-oxopropyl]piperazine-1-carboxylate
CID 51077572
3-(4-acetylpiperazin-1-yl)-N-propylpropanamide
CID 109011336
3-(4-formylpiperazin-1-yl)-N-pentylpropanamide
CID 109017998
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
CID 54494521
ethyl 4-(5-oxohexyl)piperazine-1-carboxylate
CID 107877302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate (CID 109012229) is ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate is CCCCNC(=O)CCN1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is WJCGILBDCTZUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-3-5-7-15-13(18)6-8-16-9-11-17(12-10-16)14(19)20-4-2/h3-12H2,1-2H3,(H,15,18).
What are the key properties of ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(butylamino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 109012229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).