1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea

C14H21BrN4O — CID 108897872

IUPAC1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)NCc1ccccc1Br
InChIInChI=1S/C14H21BrN4O/c15-13-4-2-1-3-12(13)11-18-14(20)17-7-10-19-8-5-16-6-9-19/h1-4,16H,5-11H2,(H2,17,18,20)
InChIKeyVTBGELNGBZPNQS-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.15
Rot. Bonds5

About 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea

1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea (PubChem CID 108897872) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
PubChem CID108897872
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
SMILESO=C(NCCN1CCNCC1)NCc1ccccc1Br
InChIInChI=1S/C14H21BrN4O/c15-13-4-2-1-3-12(13)11-18-14(20)17-7-10-19-8-5-16-6-9-19/h1-4,16H,5-11H2,(H2,17,18,20)
InChIKeyVTBGELNGBZPNQS-UHFFFAOYSA-N
XLogP1.15
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
N-[(2-bromophenyl)methyl]piperazine-1-carboxamide
CID 83559377
N-[(2-bromophenyl)methyl]-3-piperazin-1-ylpropan-1-amine
CID 115230560
1-[(4-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108899068
2-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 43600344
1-[2-(4-bromophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108902319
1-benzyl-3-(3-piperazin-1-ylpropyl)urea
CID 107653368
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
N-[(2-bromophenyl)methyl]-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 69207371
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439
1-[2-(3-chlorophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108901401

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea (CID 108897872) is 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea is O=C(NCCN1CCNCC1)NCc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea?
The InChIKey is VTBGELNGBZPNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c15-13-4-2-1-3-12(13)11-18-14(20)17-7-10-19-8-5-16-6-9-19/h1-4,16H,5-11H2,(H2,17,18,20).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea?
1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea has a molecular weight of 341.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(2-piperazin-1-ylethyl)urea is sourced from PubChem (CID 108897872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).