ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate

C18H24ClN3O4 — CID 113172220

IUPACethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C18H24ClN3O4/c1-4-26-18(25)21-9-7-20(8-10-21)17(24)12-22(14(3)23)15-6-5-13(2)16(19)11-15/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyMRSFTDSLBWFVQO-UHFFFAOYSA-N
MW381.86 g/mol
LogP2.30
Rot. Bonds4

About ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 113172220) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate
PubChem CID113172220
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Nameethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C18H24ClN3O4/c1-4-26-18(25)21-9-7-20(8-10-21)17(24)12-22(14(3)23)15-6-5-13(2)16(19)11-15/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyMRSFTDSLBWFVQO-UHFFFAOYSA-N
XLogP2.30
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113167712
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
CID 113168491
ethyl 4-[2-(N-acetyl-3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 113173356
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
CID 113176246
ethyl 4-[[2-(N-acetyl-3,4-dimethylanilino)acetyl]amino]piperidine-1-carboxylate
CID 113168296
2-(N-acetyl-3-chloro-4-methylanilino)-N-methyl-N-phenylacetamide
CID 113172243
ethyl 4-[2-(N-acetyl-2-methoxy-5-methylanilino)acetyl]piperazine-1-carboxylate
CID 113174079
N-(3-chloro-4-methoxyphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 113172652
N-(3-bromo-4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 113173034
N-(4-bromo-3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113178154
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate (CID 113172220) is ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is MRSFTDSLBWFVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-4-26-18(25)21-9-7-20(8-10-21)17(24)12-22(14(3)23)15-6-5-13(2)16(19)11-15/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 113172220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).