1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea

C26H36N4O2 — CID 3946205

IUPAC1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
SMILESCCCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C26H36N4O2/c1-3-4-5-6-7-8-25(31)30-19-17-29(18-20-30)24-15-13-23(14-16-24)28-26(32)27-22-11-9-21(2)10-12-22/h9-16H,3-8,17-20H2,1-2H3,(H2,27,28,32)
InChIKeyYMDBCHDXHZQSAG-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.65
Rot. Bonds9

About 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea

1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea (PubChem CID 3946205) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
PubChem CID3946205
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
SMILESCCCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C26H36N4O2/c1-3-4-5-6-7-8-25(31)30-19-17-29(18-20-30)24-15-13-23(14-16-24)28-26(32)27-22-11-9-21(2)10-12-22/h9-16H,3-8,17-20H2,1-2H3,(H2,27,28,32)
InChIKeyYMDBCHDXHZQSAG-UHFFFAOYSA-N
XLogP5.65
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 3537073
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
CID 3666746

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea (CID 3946205) is 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea is CCCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea?
The InChIKey is YMDBCHDXHZQSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-3-4-5-6-7-8-25(31)30-19-17-29(18-20-30)24-15-13-23(14-16-24)28-26(32)27-22-11-9-21(2)10-12-22/h9-16H,3-8,17-20H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea?
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea has a molecular weight of 436.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 3946205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).