ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

C17H26ClN3O3 — CID 23724253

IUPACethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(C)c2)CC1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-3-23-17(22)20-11-9-19(10-12-20)8-7-16(21)18-15-6-4-5-14(2)13-15;/h4-6,13H,3,7-12H2,1-2H3,(H,18,21);1H
InChIKeyFLORBKWWLNHFOV-UHFFFAOYSA-N
MW355.87 g/mol
LogP2.52
Rot. Bonds5

About ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 23724253) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID23724253
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Nameethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(C)c2)CC1.Cl
InChIInChI=1S/C17H25N3O3.ClH/c1-3-23-17(22)20-11-9-19(10-12-20)8-7-16(21)18-15-6-4-5-14(2)13-15;/h4-6,13H,3,7-12H2,1-2H3,(H,18,21);1H
InChIKeyFLORBKWWLNHFOV-UHFFFAOYSA-N
XLogP2.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (CID 23724253) is ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CCC(=O)Nc2cccc(C)c2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is FLORBKWWLNHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.ClH/c1-3-23-17(22)20-11-9-19(10-12-20)8-7-16(21)18-15-6-4-5-14(2)13-15;/h4-6,13H,3,7-12H2,1-2H3,(H,18,21);1H.
What are the key properties of ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 355.87 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 23724253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).