1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione

C16H21ClN2O2 — CID 64902797

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-4-13-16(21)19(14(10(2)3)15(20)18-13)9-11-6-5-7-12(17)8-11/h5-8,10,13-14H,4,9H2,1-3H3,(H,18,20)
InChIKeyQALCIDIBHBEZBE-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.60
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione

1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64902797) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64902797
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(Cc2cccc(Cl)c2)C1=O
InChIInChI=1S/C16H21ClN2O2/c1-4-13-16(21)19(14(10(2)3)15(20)18-13)9-11-6-5-7-12(17)8-11/h5-8,10,13-14H,4,9H2,1-3H3,(H,18,20)
InChIKeyQALCIDIBHBEZBE-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64903182
3-ethyl-1-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901263
3-ethyl-1-[(1-ethylpyrazol-4-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64903566
6-propan-2-yl-3-propyl-1-(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 64872578
3-ethyl-6-propan-2-yl-1-(2-propan-2-yloxyethyl)piperazine-2,5-dione
CID 64901074
3-ethyl-1-[(3-methoxyphenyl)methyl]-6-methylpiperazine-2,5-dione
CID 64902779
3-ethyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963679
3-ethyl-6-propan-2-yl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733557
6-butan-2-yl-3-ethyl-1-(pyrimidin-2-ylmethyl)piperazine-2,5-dione
CID 64902418
1-(3-chloro-2-fluorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64962900
3-ethyl-1-[(5-ethyl-1,3-oxazol-2-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 106376935

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (CID 64902797) is 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is CCC1NC(=O)C(C(C)C)N(Cc2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is QALCIDIBHBEZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-13-16(21)19(14(10(2)3)15(20)18-13)9-11-6-5-7-12(17)8-11/h5-8,10,13-14H,4,9H2,1-3H3,(H,18,20).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64902797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).