ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate

C18H25ClN4O4 — CID 9038050

IUPACethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN4O4/c1-3-27-18(26)23-10-8-22(9-11-23)17(25)13-21(2)12-16(24)20-15-7-5-4-6-14(15)19/h4-7H,3,8-13H2,1-2H3,(H,20,24)
InChIKeyOFYAVDBXKHGWIJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP1.51
Rot. Bonds6

About ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate (PubChem CID 9038050) has the molecular formula C18H25ClN4O4 and a molecular weight of 396.88 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
PubChem CID9038050
Molecular FormulaC18H25ClN4O4
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Nameethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN4O4/c1-3-27-18(26)23-10-8-22(9-11-23)17(25)13-21(2)12-16(24)20-15-7-5-4-6-14(15)19/h4-7H,3,8-13H2,1-2H3,(H,20,24)
InChIKeyOFYAVDBXKHGWIJ-UHFFFAOYSA-N
XLogP1.51
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
CID 9166348
N-(2-chlorophenyl)-2-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 8843504
ethyl N-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]carbamate
CID 9036414
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
N-(2-chlorophenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 11971646
N-(2-chlorophenyl)-2-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-methylamino]acetamide
CID 34209125
ethyl 4-[[3-(2-chloroanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028946
ethyl 1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931239
ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8814953
N-(2,6-dichlorophenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide;hydrochloride
CID 119914958
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate (CID 9038050) is ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C)CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate?
The InChIKey is OFYAVDBXKHGWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O4/c1-3-27-18(26)23-10-8-22(9-11-23)17(25)13-21(2)12-16(24)20-15-7-5-4-6-14(15)19/h4-7H,3,8-13H2,1-2H3,(H,20,24).
What are the key properties of ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate has a molecular weight of 396.88 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 9038050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).