ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

C22H25ClN4O4 — CID 55600906

IUPACethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nc1C
InChIInChI=1S/C22H25ClN4O4/c1-3-31-22(30)16-8-9-19(24-15(16)2)21(29)27-12-10-26(11-13-27)14-20(28)25-18-7-5-4-6-17(18)23/h4-9H,3,10-14H2,1-2H3,(H,25,28)
InChIKeyVYLJZHXNHZDEPM-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.62
Rot. Bonds6

About ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (PubChem CID 55600906) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
PubChem CID55600906
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Nameethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nc1C
InChIInChI=1S/C22H25ClN4O4/c1-3-31-22(30)16-8-9-19(24-15(16)2)21(29)27-12-10-26(11-13-27)14-20(28)25-18-7-5-4-6-17(18)23/h4-9H,3,10-14H2,1-2H3,(H,25,28)
InChIKeyVYLJZHXNHZDEPM-UHFFFAOYSA-N
XLogP2.62
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
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2-[4-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833689
N-(2-ethylphenyl)-2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]acetamide
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ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
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2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
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CID 39624781
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CID 9372195
N-(2-chlorophenyl)-2-[4-(3-methylfuran-2-carbonyl)piperazin-1-yl]acetamide
CID 31333538
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
N-(2-chlorophenyl)-2-[4-(6-oxo-1H-pyrimidine-4-carbonyl)piperazin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (CID 55600906) is ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The InChIKey is VYLJZHXNHZDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-3-31-22(30)16-8-9-19(24-15(16)2)21(29)27-12-10-26(11-13-27)14-20(28)25-18-7-5-4-6-17(18)23/h4-9H,3,10-14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55600906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).