4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide

C23H28BrN3O2 — CID 46462338

IUPAC4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide
SMILESCc1cccc(N2CCN(CCNC(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C23H28BrN3O2/c1-18-3-2-4-21(17-18)27-15-13-26(14-16-27)12-11-25-23(29)10-9-22(28)19-5-7-20(24)8-6-19/h2-8,17H,9-16H2,1H3,(H,25,29)
InChIKeyQKQUTRCNZYDCMO-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.66
Rot. Bonds8

About 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide

4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide (PubChem CID 46462338) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide
PubChem CID46462338
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide
SMILESCc1cccc(N2CCN(CCNC(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C23H28BrN3O2/c1-18-3-2-4-21(17-18)27-15-13-26(14-16-27)12-11-25-23(29)10-9-22(28)19-5-7-20(24)8-6-19/h2-8,17H,9-16H2,1H3,(H,25,29)
InChIKeyQKQUTRCNZYDCMO-UHFFFAOYSA-N
XLogP3.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5-oxopentanamide
CID 55911151
4-(2,5-dimethylphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-oxobutanamide
CID 46448458
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
4-(3-methylphenyl)-N-[3-(4-methylphenyl)-3-oxopropyl]piperazine-1-carboxamide
CID 108874685
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
(2R)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]oxolane-2-carboxamide
CID 94083611
2-(2-methylphenoxy)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]acetamide
CID 46410504
2-(5-methyl-1,2-oxazol-3-yl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]acetamide
CID 75375536
N-benzyl-3-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 109018781
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(4-propanoylphenoxy)acetamide
CID 46439997
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide?
The IUPAC name of 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide (CID 46462338) is 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide is Cc1cccc(N2CCN(CCNC(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide?
The InChIKey is QKQUTRCNZYDCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-18-3-2-4-21(17-18)27-15-13-26(14-16-27)12-11-25-23(29)10-9-22(28)19-5-7-20(24)8-6-19/h2-8,17H,9-16H2,1H3,(H,25,29).
What are the key properties of 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide?
4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide has a molecular weight of 458.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-oxobutanamide is sourced from PubChem (CID 46462338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).