ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate

C17H22ClN3O4 — CID 2976929

IUPACethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O4/c1-2-25-17(24)21-9-7-20(8-10-21)16(23)12-19-15(22)11-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,22)
InChIKeyVLMVAUFMMGFOHN-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.30
Rot. Bonds5

About ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 2976929) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate
PubChem CID2976929
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Nameethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O4/c1-2-25-17(24)21-9-7-20(8-10-21)16(23)12-19-15(22)11-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,22)
InChIKeyVLMVAUFMMGFOHN-UHFFFAOYSA-N
XLogP1.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-chlorobenzoyl)amino]tetrahydro-1(2H)-pyridinecarboxylate
CID 2815504
(S)-1-((2S,3S)-2-(4-chlorophenyl)-3-(hydroxycarbamoyl)pentanoyl)-N-methylpiperidine-2-carboxamide
CID 11603611
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(4-hydroxybutan-2-yl)propanamide
CID 56670128
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
2-(4-chlorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 2232369
N~1~-[2-(1-Azepanyl)-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 2233784
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 24758045
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24758047
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 24758173
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate (CID 2976929) is ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is VLMVAUFMMGFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-2-25-17(24)21-9-7-20(8-10-21)16(23)12-19-15(22)11-13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-(4-chlorophenyl)acetyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2976929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).