1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione

C14H17ClN2O3 — CID 107623442

IUPAC1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCOc1cc(N2C(=O)CNC(=O)C2C(C)C)ccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-8(2)13-14(19)16-7-12(18)17(13)9-4-5-10(15)11(6-9)20-3/h4-6,8,13H,7H2,1-3H3,(H,16,19)
InChIKeyRBUDTEGMPPWUBX-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.84
Rot. Bonds3

About 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione

1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 107623442) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID107623442
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione
SMILESCOc1cc(N2C(=O)CNC(=O)C2C(C)C)ccc1Cl
InChIInChI=1S/C14H17ClN2O3/c1-8(2)13-14(19)16-7-12(18)17(13)9-4-5-10(15)11(6-9)20-3/h4-6,8,13H,7H2,1-3H3,(H,16,19)
InChIKeyRBUDTEGMPPWUBX-UHFFFAOYSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione (CID 107623442) is 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione is COc1cc(N2C(=O)CNC(=O)C2C(C)C)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is RBUDTEGMPPWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-8(2)13-14(19)16-7-12(18)17(13)9-4-5-10(15)11(6-9)20-3/h4-6,8,13H,7H2,1-3H3,(H,16,19).
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione?
1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 296.75 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107623442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).