(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H25BrN2O — CID 122434893

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1C
InChIInChI=1S/C22H25BrN2O/c1-17-3-4-20(15-18(17)2)16-24-11-13-25(14-12-24)22(26)10-7-19-5-8-21(23)9-6-19/h3-10,15H,11-14,16H2,1-2H3/b10-7+
InChIKeyWULZJWSZUNJYAR-JXMROGBWSA-N
MW413.36 g/mol
LogP4.42
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122434893) has the molecular formula C22H25BrN2O and a molecular weight of 413.36 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122434893
Molecular FormulaC22H25BrN2O
Molecular Weight413.36 g/mol
Exact Mass412.12
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1C
InChIInChI=1S/C22H25BrN2O/c1-17-3-4-20(15-18(17)2)16-24-11-13-25(14-12-24)22(26)10-7-19-5-8-21(23)9-6-19/h3-10,15H,11-14,16H2,1-2H3/b10-7+
InChIKeyWULZJWSZUNJYAR-JXMROGBWSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.42
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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Related Compounds

(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19295021
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
(E)-3-(4-bromophenyl)-1-[4-[[(3-fluoro-4-methylphenyl)methylamino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 122434940
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 31362301
(E)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19297076

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 122434893) is (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1C.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WULZJWSZUNJYAR-JXMROGBWSA-N. The full InChI is InChI=1S/C22H25BrN2O/c1-17-3-4-20(15-18(17)2)16-24-11-13-25(14-12-24)22(26)10-7-19-5-8-21(23)9-6-19/h3-10,15H,11-14,16H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 413.36 g/mol, XLogP of 4.42, 4 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-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122434893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).