[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate

C20H26ClN3O5 — CID 9063151

IUPAC[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(=O)N1CCN(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN3O5/c1-14(16-4-3-5-17(21)12-16)22-18(26)13-29-20(28)7-6-19(27)24-10-8-23(9-11-24)15(2)25/h3-5,12,14H,6-11,13H2,1-2H3,(H,22,26)/t14-/m1/s1
InChIKeyXKGGDJNJASLAEK-CQSZACIVSA-N
MW423.90 g/mol
LogP1.53
Rot. Bonds7

About [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate

[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate (PubChem CID 9063151) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
PubChem CID9063151
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
SMILESCC(=O)N1CCN(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN3O5/c1-14(16-4-3-5-17(21)12-16)22-18(26)13-29-20(28)7-6-19(27)24-10-8-23(9-11-24)15(2)25/h3-5,12,14H,6-11,13H2,1-2H3,(H,22,26)/t14-/m1/s1
InChIKeyXKGGDJNJASLAEK-CQSZACIVSA-N
XLogP1.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate with MolForge

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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]-4-oxobutanamide
CID 9181207
[2-(3-chloroanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9062894
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841039
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579291
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8912381
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 7826717
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate
CID 9062972
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066128
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate
CID 7909262
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840313

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The IUPAC name of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate (CID 9063151) is [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The canonical SMILES for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate is CC(=O)N1CCN(C(=O)CCC(=O)OCC(=O)N[C@H](C)c2cccc(Cl)c2)CC1.
What is the InChIKey of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
The InChIKey is XKGGDJNJASLAEK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-14(16-4-3-5-17(21)12-16)22-18(26)13-29-20(28)7-6-19(27)24-10-8-23(9-11-24)15(2)25/h3-5,12,14H,6-11,13H2,1-2H3,(H,22,26)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate?
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate has a molecular weight of 423.90 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)-4-oxobutanoate is sourced from PubChem (CID 9063151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).