ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate

C15H19ClN2O3 — CID 115737541

IUPACethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19ClN2O3/c1-3-21-15(20)13-9-17-6-7-18(13)14(19)11-4-5-12(16)10(2)8-11/h4-5,8,13,17H,3,6-7,9H2,1-2H3
InChIKeyMDZAVJFXFMSATD-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.63
Rot. Bonds3

About ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate

ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate (PubChem CID 115737541) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate
PubChem CID115737541
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nameethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H19ClN2O3/c1-3-21-15(20)13-9-17-6-7-18(13)14(19)11-4-5-12(16)10(2)8-11/h4-5,8,13,17H,3,6-7,9H2,1-2H3
InChIKeyMDZAVJFXFMSATD-UHFFFAOYSA-N
XLogP1.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Moclobemide
CID 4235
4-Chloro-N-(3-(4-morpholinyl)propyl)benzamide
CID 65659
[2-(Ethylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 2571604
2,5-dichloro-N-(2-morpholin-4-ylethyl)benzamide
CID 567688
2-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 799090
ethyl 4-[(4-chlorobenzoyl)amino]tetrahydro-1(2H)-pyridinecarboxylate
CID 2815504
Benzamide, N-(2-(2-chlorophenyl)-1-(4-morpholinylcarbonyl)ethenyl)-, (E)-
CID 1711976
Ro 12-8095
CID 126278
2,4-dichloro-N-[3-(morpholin-4-yl)propyl]benzamide
CID 2165284
3-chloro-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 2269216
4-chloro-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 2977748
[2-(Cycloheptylamino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4782978

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate (CID 115737541) is ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate is CCOC(=O)C1CNCCN1C(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate?
The InChIKey is MDZAVJFXFMSATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-3-21-15(20)13-9-17-6-7-18(13)14(19)11-4-5-12(16)10(2)8-11/h4-5,8,13,17H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate?
ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate is sourced from PubChem (CID 115737541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).