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

C15H22BrN3O2 — CID 46831361

IUPAC1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
SMILESO=C(NCCCCN1CCOCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O2/c16-13-3-5-14(6-4-13)18-15(20)17-7-1-2-8-19-9-11-21-12-10-19/h3-6H,1-2,7-12H2,(H2,17,18,20)
InChIKeyBMZVTLZHLDDPGE-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.68
Rot. Bonds6

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

1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea (PubChem CID 46831361) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
PubChem CID46831361
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
SMILESO=C(NCCCCN1CCOCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O2/c16-13-3-5-14(6-4-13)18-15(20)17-7-1-2-8-19-9-11-21-12-10-19/h3-6H,1-2,7-12H2,(H2,17,18,20)
InChIKeyBMZVTLZHLDDPGE-UHFFFAOYSA-N
XLogP2.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea (CID 46831361) is 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea is O=C(NCCCCN1CCOCC1)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea?
The InChIKey is BMZVTLZHLDDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c16-13-3-5-14(6-4-13)18-15(20)17-7-1-2-8-19-9-11-21-12-10-19/h3-6H,1-2,7-12H2,(H2,17,18,20).
What are the key properties of 1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea?
1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea has a molecular weight of 356.26 g/mol, XLogP of 2.68, 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-(4-morpholin-4-ylbutyl)urea is sourced from PubChem (CID 46831361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).