ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride

C19H30ClN3O5 — CID 6603397

IUPACethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1.Cl
InChIInChI=1S/C19H29N3O5.ClH/c1-4-25-15-7-8-17(26-5-2)16(13-15)20-18(23)14-21-9-11-22(12-10-21)19(24)27-6-3;/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,20,23);1H
InChIKeyLNBGVAUMIUAMIT-UHFFFAOYSA-N
MW415.92 g/mol
LogP2.62
Rot. Bonds8

About ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 6603397) has the molecular formula C19H30ClN3O5 and a molecular weight of 415.92 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
PubChem CID6603397
Molecular FormulaC19H30ClN3O5
Molecular Weight415.92 g/mol
Exact Mass415.19
IUPAC Nameethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1.Cl
InChIInChI=1S/C19H29N3O5.ClH/c1-4-25-15-7-8-17(26-5-2)16(13-15)20-18(23)14-21-9-11-22(12-10-21)19(24)27-6-3;/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,20,23);1H
InChIKeyLNBGVAUMIUAMIT-UHFFFAOYSA-N
XLogP2.62
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride (CID 6603397) is ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(=O)Nc2cc(OCC)ccc2OCC)CC1.Cl.
What is the InChIKey of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is LNBGVAUMIUAMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5.ClH/c1-4-25-15-7-8-17(26-5-2)16(13-15)20-18(23)14-21-9-11-22(12-10-21)19(24)27-6-3;/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,20,23);1H.
What are the key properties of ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-diethoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 6603397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).