1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea

C16H14BrN3O2 — CID 112971253

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H14BrN3O2/c17-13-4-2-6-15(10-13)22-8-7-19-16(21)20-14-5-1-3-12(9-14)11-18/h1-6,9-10H,7-8H2,(H2,19,20,21)
InChIKeyRTCSVOARSODFHY-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea

1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea (PubChem CID 112971253) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
PubChem CID112971253
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCOc2cccc(Br)c2)c1
InChIInChI=1S/C16H14BrN3O2/c17-13-4-2-6-15(10-13)22-8-7-19-16(21)20-14-5-1-3-12(9-14)11-18/h1-6,9-10H,7-8H2,(H2,19,20,21)
InChIKeyRTCSVOARSODFHY-UHFFFAOYSA-N
XLogP3.52
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.52
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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Related Compounds

1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971990
1-(3-cyanophenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972654
1-[2-(3-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971202
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
2-bromo-N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 68829328
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972330
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
3-(3-bromophenoxy)-N-(4-cyanophenyl)propanamide
CID 26687164
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea (CID 112971253) is 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCCOc2cccc(Br)c2)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea?
The InChIKey is RTCSVOARSODFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c17-13-4-2-6-15(10-13)22-8-7-19-16(21)20-14-5-1-3-12(9-14)11-18/h1-6,9-10H,7-8H2,(H2,19,20,21).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea?
1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea has a molecular weight of 360.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea is sourced from PubChem (CID 112971253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).