(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one

C17H23BrN2O — CID 73330409

IUPAC(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCN1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H23BrN2O/c1-2-3-10-19-11-13-20(14-12-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9H,2-3,10-14H2,1H3/b9-6+
InChIKeyRXDVXZQQYKVBTQ-RMKNXTFCSA-N
MW351.29 g/mol
LogP3.41
Rot. Bonds5

About (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 73330409) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one
PubChem CID73330409
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCN1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H23BrN2O/c1-2-3-10-19-11-13-20(14-12-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9H,2-3,10-14H2,1H3/b9-6+
InChIKeyRXDVXZQQYKVBTQ-RMKNXTFCSA-N
XLogP3.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one (CID 73330409) is (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one is CCCCN1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is RXDVXZQQYKVBTQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H23BrN2O/c1-2-3-10-19-11-13-20(14-12-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9H,2-3,10-14H2,1H3/b9-6+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 351.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(4-butylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 73330409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).