2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one

C18H21BrN2O3 — CID 166035100

IUPAC2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one
SMILESCC(=O)N1CCN(c2cc(=O)c3cc(C)cc(C(C)Br)c3o2)CC1
InChIInChI=1S/C18H21BrN2O3/c1-11-8-14(12(2)19)18-15(9-11)16(23)10-17(24-18)21-6-4-20(5-7-21)13(3)22/h8-10,12H,4-7H2,1-3H3
InChIKeySNUZKTRPHXMXLE-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.23
Rot. Bonds2

About 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one

2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one (PubChem CID 166035100) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one
PubChem CID166035100
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one
SMILESCC(=O)N1CCN(c2cc(=O)c3cc(C)cc(C(C)Br)c3o2)CC1
InChIInChI=1S/C18H21BrN2O3/c1-11-8-14(12(2)19)18-15(9-11)16(23)10-17(24-18)21-6-4-20(5-7-21)13(3)22/h8-10,12H,4-7H2,1-3H3
InChIKeySNUZKTRPHXMXLE-UHFFFAOYSA-N
XLogP3.23
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one (CID 166035100) is 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one is CC(=O)N1CCN(c2cc(=O)c3cc(C)cc(C(C)Br)c3o2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one?
The InChIKey is SNUZKTRPHXMXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-11-8-14(12(2)19)18-15(9-11)16(23)10-17(24-18)21-6-4-20(5-7-21)13(3)22/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one?
2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one has a molecular weight of 393.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-8-(1-bromoethyl)-6-methylchromen-4-one is sourced from PubChem (CID 166035100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).