1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea

C23H28Cl2N4O2 — CID 5224013

IUPAC1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C23H28Cl2N4O2/c1-2-3-4-5-22(30)29-14-12-28(13-15-29)19-9-6-17(7-10-19)26-23(31)27-18-8-11-20(24)21(25)16-18/h6-11,16H,2-5,12-15H2,1H3,(H2,26,27,31)
InChIKeyNULDTIJKHBGBMC-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.87
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea

1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea (PubChem CID 5224013) has the molecular formula C23H28Cl2N4O2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
PubChem CID5224013
Molecular FormulaC23H28Cl2N4O2
Molecular Weight463.41 g/mol
Exact Mass462.16
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
SMILESCCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1
InChIInChI=1S/C23H28Cl2N4O2/c1-2-3-4-5-22(30)29-14-12-28(13-15-29)19-9-6-17(7-10-19)26-23(31)27-18-8-11-20(24)21(25)16-18/h6-11,16H,2-5,12-15H2,1H3,(H2,26,27,31)
InChIKeyNULDTIJKHBGBMC-UHFFFAOYSA-N
XLogP5.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.87
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-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
3-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]benzamide
CID 42767064
2-chloro-N-[4-(4-octanoylpiperazin-1-yl)phenyl]propanamide
CID 3919353
1-[4-(4-chlorophenyl)piperazin-1-yl]octan-1-one
CID 4105444
1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 3537073
N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 5202294
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2,5-dichlorobenzamide
CID 3619505
4-ethyl-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]benzamide
CID 4038929
(2S)-N-[4-(4-hexanoylpiperazin-1-yl)phenyl]-2-phenylbutanamide
CID 7356460
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea (CID 5224013) is 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea is CCCCCC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
The InChIKey is NULDTIJKHBGBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O2/c1-2-3-4-5-22(30)29-14-12-28(13-15-29)19-9-6-17(7-10-19)26-23(31)27-18-8-11-20(24)21(25)16-18/h6-11,16H,2-5,12-15H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea?
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea has a molecular weight of 463.41 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 5224013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).