1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea

C15H23BrN2O4 — CID 2876780

IUPAC1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea
SMILESCOCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC
InChIInChI=1S/C15H23BrN2O4/c1-20-10-14(21-2)11-22-9-3-8-17-15(19)18-13-6-4-12(16)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H2,17,18,19)
InChIKeyPBLKEPUESQCABM-UHFFFAOYSA-N
MW375.26 g/mol
LogP2.64
Rot. Bonds10

About 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea

1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea (PubChem CID 2876780) has the molecular formula C15H23BrN2O4 and a molecular weight of 375.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea
PubChem CID2876780
Molecular FormulaC15H23BrN2O4
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea
SMILESCOCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC
InChIInChI=1S/C15H23BrN2O4/c1-20-10-14(21-2)11-22-9-3-8-17-15(19)18-13-6-4-12(16)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H2,17,18,19)
InChIKeyPBLKEPUESQCABM-UHFFFAOYSA-N
XLogP2.64
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea (CID 2876780) is 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea is COCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea?
The InChIKey is PBLKEPUESQCABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O4/c1-20-10-14(21-2)11-22-9-3-8-17-15(19)18-13-6-4-12(16)5-7-13/h4-7,14H,3,8-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea?
1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea has a molecular weight of 375.26 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(2,3-dimethoxypropoxy)propyl]urea is sourced from PubChem (CID 2876780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).