ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

C17H25Cl2N3O3 — CID 23724391

IUPACethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1.Cl
InChIInChI=1S/C17H24ClN3O3.ClH/c1-3-24-17(23)21-11-9-20(10-12-21)8-7-16(22)19-15-6-4-5-14(18)13(15)2;/h4-6H,3,7-12H2,1-2H3,(H,19,22);1H
InChIKeyYGZNEYAKVUEYRQ-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.17
Rot. Bonds5

About ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 23724391) has the molecular formula C17H25Cl2N3O3 and a molecular weight of 390.31 g/mol. Its IUPAC name is ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID23724391
Molecular FormulaC17H25Cl2N3O3
Molecular Weight390.31 g/mol
Exact Mass389.13
IUPAC Nameethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1.Cl
InChIInChI=1S/C17H24ClN3O3.ClH/c1-3-24-17(23)21-11-9-20(10-12-21)8-7-16(22)19-15-6-4-5-14(18)13(15)2;/h4-6H,3,7-12H2,1-2H3,(H,19,22);1H
InChIKeyYGZNEYAKVUEYRQ-UHFFFAOYSA-N
XLogP3.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.17
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-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride (CID 23724391) is ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Cl)c2C)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is YGZNEYAKVUEYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3.ClH/c1-3-24-17(23)21-11-9-20(10-12-21)8-7-16(22)19-15-6-4-5-14(18)13(15)2;/h4-6H,3,7-12H2,1-2H3,(H,19,22);1H.
What are the key properties of ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(3-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 390.31 g/mol, XLogP of 3.17, 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-chloro-2-methylanilino)-3-oxopropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 23724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).