1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea

C20H24BrClN4O — CID 22430314

IUPAC1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H24BrClN4O/c21-16-5-7-18(8-6-16)24-20(27)23-9-2-10-25-11-13-26(14-12-25)19-4-1-3-17(22)15-19/h1,3-8,15H,2,9-14H2,(H2,23,24,27)
InChIKeyFZLLQLMHIMEHTF-UHFFFAOYSA-N
MW451.80 g/mol
LogP4.44
Rot. Bonds6

About 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea

1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea (PubChem CID 22430314) has the molecular formula C20H24BrClN4O and a molecular weight of 451.80 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea
PubChem CID22430314
Molecular FormulaC20H24BrClN4O
Molecular Weight451.80 g/mol
Exact Mass450.08
IUPAC Name1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea
SMILESO=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H24BrClN4O/c21-16-5-7-18(8-6-16)24-20(27)23-9-2-10-25-11-13-26(14-12-25)19-4-1-3-17(22)15-19/h1,3-8,15H,2,9-14H2,(H2,23,24,27)
InChIKeyFZLLQLMHIMEHTF-UHFFFAOYSA-N
XLogP4.44
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromophenyl)-3-(3-chlorophenyl)urea
CID 302770
N-(3-Chlorophenyl)-4-phenyl-1-piperazinecarboxamide
CID 858193
6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
CID 156905882
1-(4-Bromophenyl)-3-(2-piperidin-1-ylethyl)urea
CID 6468110
1-(4-Chlorophenyl)-3-(2-(4-phenylpiperazin-1-yl)ethyl)urea
CID 22430376
N-{2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl}-N'-phenylurea
CID 1257314
1-(4-Bromo-2-fluorophenyl)-3-(3-chlorophenyl)urea
CID 2116164
N-(3-chlorophenyl)-N'-[2-(4-phenyl-1-piperazinyl)ethyl]urea
CID 2212248
N-(3-bromophenyl)-N'-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 15989532
N-(2-bromophenyl)-N'-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 15989534
1-(2-Chlorophenyl)-3-{3-[4-(4-fluorophenyl)piperazin-1-YL]propyl}urea
CID 15989708
1-(4-Bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorobenzyl)urea
CID 46884402

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea (CID 22430314) is 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea is O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea?
The InChIKey is FZLLQLMHIMEHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN4O/c21-16-5-7-18(8-6-16)24-20(27)23-9-2-10-25-11-13-26(14-12-25)19-4-1-3-17(22)15-19/h1,3-8,15H,2,9-14H2,(H2,23,24,27).
What are the key properties of 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea?
1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea has a molecular weight of 451.80 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 22430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).