1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea

C13H19BrN4O — CID 108869242

IUPAC1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN4O/c14-11-1-3-12(4-2-11)17-13(19)16-7-10-18-8-5-15-6-9-18/h1-4,15H,5-10H2,(H2,16,17,19)
InChIKeyARIUGKYBDJVOBC-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.48
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea

1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108869242) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
PubChem CID108869242
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H19BrN4O/c14-11-1-3-12(4-2-11)17-13(19)16-7-10-18-8-5-15-6-9-18/h1-4,15H,5-10H2,(H2,16,17,19)
InChIKeyARIUGKYBDJVOBC-UHFFFAOYSA-N
XLogP1.48
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108902319
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
CID 46831361
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897872
2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119449060
1-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]-3-(2-piperazin-1-ylethyl)urea
CID 156743585
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(2-piperazin-1-ylethyl)urea
CID 108872533
1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
CID 119638612
4-benzamido-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447831
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea (CID 108869242) is 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea is O=C(NCCN1CCNCC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is ARIUGKYBDJVOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c14-11-1-3-12(4-2-11)17-13(19)16-7-10-18-8-5-15-6-9-18/h1-4,15H,5-10H2,(H2,16,17,19).
What are the key properties of 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea?
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 327.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108869242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).