methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate

C23H27ClN4O4 — CID 166356105

IUPACmethyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H27ClN4O4/c1-16-3-4-17(23(31)32-2)13-20(16)26-22(30)15-28-11-9-27(10-12-28)14-21(29)25-19-7-5-18(24)6-8-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNZEIOVOWMGMYKD-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.63
Rot. Bonds7

About methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate

methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate (PubChem CID 166356105) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
PubChem CID166356105
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Namemethyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C23H27ClN4O4/c1-16-3-4-17(23(31)32-2)13-20(16)26-22(30)15-28-11-9-27(10-12-28)14-21(29)25-19-7-5-18(24)6-8-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNZEIOVOWMGMYKD-UHFFFAOYSA-N
XLogP2.63
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 4-[(2-pyrrolidin-1-ylacetyl)amino]benzoate
CID 558416
methyl 3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methylbenzoate
CID 8898920
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588109
methyl 4-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 566860
methyl 3-[[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate
CID 55626116
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 8591262
N-(4-chlorophenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 35125248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate (CID 166356105) is methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
The InChIKey is NZEIOVOWMGMYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-16-3-4-17(23(31)32-2)13-20(16)26-22(30)15-28-11-9-27(10-12-28)14-21(29)25-19-7-5-18(24)6-8-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate has a molecular weight of 458.95 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 166356105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).