1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea

C12H15BrN2O2 — CID 108908830

IUPAC1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea
SMILESO=C(N/C=C/c1ccc(Br)cc1)NCCCO
InChIInChI=1S/C12H15BrN2O2/c13-11-4-2-10(3-5-11)6-8-15-12(17)14-7-1-9-16/h2-6,8,16H,1,7,9H2,(H2,14,15,17)/b8-6+
InChIKeyWJWYDMZDILCJPZ-SOFGYWHQSA-N
MW299.17 g/mol
LogP2.10
Rot. Bonds5

About 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea

1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea (PubChem CID 108908830) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea
PubChem CID108908830
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea
SMILESO=C(N/C=C/c1ccc(Br)cc1)NCCCO
InChIInChI=1S/C12H15BrN2O2/c13-11-4-2-10(3-5-11)6-8-15-12(17)14-7-1-9-16/h2-6,8,16H,1,7,9H2,(H2,14,15,17)/b8-6+
InChIKeyWJWYDMZDILCJPZ-SOFGYWHQSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-fluorophenyl)ethenyl]-3-(3-hydroxypropyl)urea
CID 108908089
tert-butyl N-[2-[[(E)-2-(4-bromophenyl)ethenyl]carbamoylamino]ethyl]carbamate
CID 108909019
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108908999
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxypropyl)urea
CID 108908805
1-butyl-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907214
1-[(E)-2-(4-bromophenyl)ethenyl]-3-propan-2-ylurea
CID 108908688
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108908706
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108908849
N-(3-hydroxypropyl)-4-[2-[4-(3-hydroxypropylcarbamoyl)phenyl]ethenyl]benzamide
CID 71357848
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 108908090
6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid
CID 108907989
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(4-ethylphenyl)urea
CID 108908815

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea (CID 108908830) is 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea is O=C(N/C=C/c1ccc(Br)cc1)NCCCO.
What is the InChIKey of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea?
The InChIKey is WJWYDMZDILCJPZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c13-11-4-2-10(3-5-11)6-8-15-12(17)14-7-1-9-16/h2-6,8,16H,1,7,9H2,(H2,14,15,17)/b8-6+.
What are the key properties of 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea?
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 299.17 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-bromophenyl)ethenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 108908830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).