1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea

C26H27BrN4O2 — CID 1058051

IUPAC1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)Nc4ccccc4Br)cc3)CC2)c1
InChIInChI=1S/C26H27BrN4O2/c1-19-5-4-6-20(17-19)18-25(32)31-15-13-30(14-16-31)22-11-9-21(10-12-22)28-26(33)29-24-8-3-2-7-23(24)27/h2-12,17H,13-16,18H2,1H3,(H2,28,29,33)
InChIKeyWLHMZHUWFVDSBO-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.29
Rot. Bonds5

About 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea

1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea (PubChem CID 1058051) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
PubChem CID1058051
Molecular FormulaC26H27BrN4O2
Molecular Weight507.43 g/mol
Exact Mass506.13
IUPAC Name1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)Nc4ccccc4Br)cc3)CC2)c1
InChIInChI=1S/C26H27BrN4O2/c1-19-5-4-6-20(17-19)18-25(32)31-15-13-30(14-16-31)22-11-9-21(10-12-22)28-26(33)29-24-8-3-2-7-23(24)27/h2-12,17H,13-16,18H2,1H3,(H2,28,29,33)
InChIKeyWLHMZHUWFVDSBO-UHFFFAOYSA-N
XLogP5.29
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
1-(3-methylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057979
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066
(3R)-3,5,5-trimethyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]hexanamide
CID 1057915
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057903
1-(4-ethylphenyl)-3-[4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1057995
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
4-tert-butyl-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 1058123

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea (CID 1058051) is 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea is Cc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)Nc4ccccc4Br)cc3)CC2)c1.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
The InChIKey is WLHMZHUWFVDSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-19-5-4-6-20(17-19)18-25(32)31-15-13-30(14-16-31)22-11-9-21(10-12-22)28-26(33)29-24-8-3-2-7-23(24)27/h2-12,17H,13-16,18H2,1H3,(H2,28,29,33).
What are the key properties of 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea?
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea has a molecular weight of 507.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1058051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).