1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea

C16H24BrN3O — CID 46831360

IUPAC1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O/c17-14-6-8-15(9-7-14)19-16(21)18-10-2-5-13-20-11-3-1-4-12-20/h6-9H,1-5,10-13H2,(H2,18,19,21)
InChIKeyGIICWEAVNMPFGW-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.84
Rot. Bonds6

About 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea

1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea (PubChem CID 46831360) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
PubChem CID46831360
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
SMILESO=C(NCCCCN1CCCCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O/c17-14-6-8-15(9-7-14)19-16(21)18-10-2-5-13-20-11-3-1-4-12-20/h6-9H,1-5,10-13H2,(H2,18,19,21)
InChIKeyGIICWEAVNMPFGW-UHFFFAOYSA-N
XLogP3.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
CID 46831361
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-(4-acetylphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 60797109
N-(4-bromophenyl)-2-(2-pyrrolidin-1-ylethylamino)acetamide
CID 60660272
N-[3-[(4-bromophenyl)carbamoylamino]propyl]formamide
CID 108869282
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
1-[4-(N-amino-N-methylcarbamimidoyl)phenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 142103423

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea (CID 46831360) is 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea is O=C(NCCCCN1CCCCC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea?
The InChIKey is GIICWEAVNMPFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c17-14-6-8-15(9-7-14)19-16(21)18-10-2-5-13-20-11-3-1-4-12-20/h6-9H,1-5,10-13H2,(H2,18,19,21).
What are the key properties of 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea?
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea has a molecular weight of 354.29 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea is sourced from PubChem (CID 46831360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).