1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione

C16H19BrN2O2 — CID 64885048

IUPAC1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C2CC2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O2/c1-2-13-15(20)18-14(11-5-6-11)16(21)19(13)9-10-3-7-12(17)8-4-10/h3-4,7-8,11,13-14H,2,5-6,9H2,1H3,(H,18,20)
InChIKeyIULIRNMBXACPPO-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.46
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione

1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione (PubChem CID 64885048) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione
PubChem CID64885048
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C2CC2)C(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O2/c1-2-13-15(20)18-14(11-5-6-11)16(21)19(13)9-10-3-7-12(17)8-4-10/h3-4,7-8,11,13-14H,2,5-6,9H2,1H3,(H,18,20)
InChIKeyIULIRNMBXACPPO-UHFFFAOYSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione (CID 64885048) is 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione is CCC1C(=O)NC(C2CC2)C(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
The InChIKey is IULIRNMBXACPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-2-13-15(20)18-14(11-5-6-11)16(21)19(13)9-10-3-7-12(17)8-4-10/h3-4,7-8,11,13-14H,2,5-6,9H2,1H3,(H,18,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione?
1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione has a molecular weight of 351.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-cyclopropyl-6-ethylpiperazine-2,5-dione is sourced from PubChem (CID 64885048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).