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

C19H27N3O5 — CID 109029191

IUPACethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C19H27N3O5/c1-3-26-18(24)15-5-7-16(8-6-15)20-17(23)9-10-21-11-13-22(14-12-21)19(25)27-4-2/h5-8H,3-4,9-14H2,1-2H3,(H,20,23)
InChIKeyLHMOVFYNTCCXSU-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.97
Rot. Bonds7

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

ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 109029191) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID109029191
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nameethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)CCN2CCN(C(=O)OCC)CC2)cc1
InChIInChI=1S/C19H27N3O5/c1-3-26-18(24)15-5-7-16(8-6-15)20-17(23)9-10-21-11-13-22(14-12-21)19(25)27-4-2/h5-8H,3-4,9-14H2,1-2H3,(H,20,23)
InChIKeyLHMOVFYNTCCXSU-UHFFFAOYSA-N
XLogP1.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182
ethyl 4-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]piperazine-1-carboxylate
CID 8932058
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201
3-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)propanamide
CID 109018341
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204
ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
ethyl 6-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]pyridine-3-carboxylate
CID 33378820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 109029191) is ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)c1ccc(NC(=O)CCN2CCN(C(=O)OCC)CC2)cc1.
What is the InChIKey of ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is LHMOVFYNTCCXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-3-26-18(24)15-5-7-16(8-6-15)20-17(23)9-10-21-11-13-22(14-12-21)19(25)27-4-2/h5-8H,3-4,9-14H2,1-2H3,(H,20,23).
What are the key properties of ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).