1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea

C18H19N3O2 — CID 112973594

IUPAC1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H19N3O2/c1-13-3-4-14(2)17(11-13)23-10-9-20-18(22)21-16-7-5-15(12-19)6-8-16/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyYFSBDGMGBXAFTK-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea

1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea (PubChem CID 112973594) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
PubChem CID112973594
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H19N3O2/c1-13-3-4-14(2)17(11-13)23-10-9-20-18(22)21-16-7-5-15(12-19)6-8-16/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyYFSBDGMGBXAFTK-UHFFFAOYSA-N
XLogP3.38
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-3-[2-(2,4,5-trimethylphenoxy)ethyl]urea
CID 112974475
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
1-(4-chlorophenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973699
1-(4-bromophenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976900
1-[2-(2,5-dimethylphenoxy)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 112973495
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
1-(3-bromo-4-methylphenyl)-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973708
1-(3-bromo-4-methylphenyl)-3-[2-(2-chloro-5-methylphenoxy)ethyl]urea
CID 112976901
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-[4-(dimethylamino)phenyl]urea
CID 112976924
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
CID 112973500
1-(3,5-dimethylphenyl)-3-[2-(2-methoxy-4-methylphenoxy)ethyl]urea
CID 112975337

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea (CID 112973594) is 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea?
The InChIKey is YFSBDGMGBXAFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-13-3-4-14(2)17(11-13)23-10-9-20-18(22)21-16-7-5-15(12-19)6-8-16/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea?
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea has a molecular weight of 309.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112973594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).