1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea

C21H27BrN4O2 — CID 23609325

IUPAC1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C21H27BrN4O2/c1-28-20-10-5-4-9-19(20)26-15-13-25(14-16-26)12-6-11-23-21(27)24-18-8-3-2-7-17(18)22/h2-5,7-10H,6,11-16H2,1H3,(H2,23,24,27)
InChIKeyBQCYCTQFRNHHRU-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.79
Rot. Bonds7

About 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea

1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea (PubChem CID 23609325) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
PubChem CID23609325
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C21H27BrN4O2/c1-28-20-10-5-4-9-19(20)26-15-13-25(14-16-26)12-6-11-23-21(27)24-18-8-3-2-7-17(18)22/h2-5,7-10H,6,11-16H2,1H3,(H2,23,24,27)
InChIKeyBQCYCTQFRNHHRU-UHFFFAOYSA-N
XLogP3.79
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dimethylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389708
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924541
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389638
N'-(2-ethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268863
1-(2-bromophenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 15989534
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
2-[2-(2-methoxyphenyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 72548353
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]aniline
CID 22458185
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclopentanecarboxamide
CID 10451105
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-phenylmethoxyphenyl)acetamide
CID 67015267
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10248783
N'-(2-chlorophenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268915

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea (CID 23609325) is 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea is COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2Br)CC1.
What is the InChIKey of 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
The InChIKey is BQCYCTQFRNHHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-28-20-10-5-4-9-19(20)26-15-13-25(14-16-26)12-6-11-23-21(27)24-18-8-3-2-7-17(18)22/h2-5,7-10H,6,11-16H2,1H3,(H2,23,24,27).
What are the key properties of 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea?
1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea has a molecular weight of 447.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea is sourced from PubChem (CID 23609325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).