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

C18H19N3O2 — CID 112971990

IUPAC1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
SMILESCCc1cccc(OCCNC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19N3O2/c1-2-14-5-4-8-17(12-14)23-10-9-20-18(22)21-16-7-3-6-15(11-16)13-19/h3-8,11-12H,2,9-10H2,1H3,(H2,20,21,22)
InChIKeyLRPFYXIPAPMQIQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.32
Rot. Bonds6

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

1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea (PubChem CID 112971990) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
PubChem CID112971990
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
SMILESCCc1cccc(OCCNC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H19N3O2/c1-2-14-5-4-8-17(12-14)23-10-9-20-18(22)21-16-7-3-6-15(11-16)13-19/h3-8,11-12H,2,9-10H2,1H3,(H2,20,21,22)
InChIKeyLRPFYXIPAPMQIQ-UHFFFAOYSA-N
XLogP3.32
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.32
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-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112971253
1-(3-cyanophenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972654
1-(4-acetylphenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971952
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
ethyl 4-[2-(3-ethylphenoxy)ethylcarbamoylamino]benzoate
CID 112971975
1-(2,6-difluorophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971994
1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972330
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
1-[2-(3-ethylphenoxy)ethyl]-3-(2-fluorophenyl)urea
CID 112971923
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea (CID 112971990) is 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea is CCc1cccc(OCCNC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea?
The InChIKey is LRPFYXIPAPMQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-14-5-4-8-17(12-14)23-10-9-20-18(22)21-16-7-3-6-15(11-16)13-19/h3-8,11-12H,2,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea?
1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea has a molecular weight of 309.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea is sourced from PubChem (CID 112971990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).