1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea

C19H21N3O2 — CID 112972330

IUPAC1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccccc1OCCNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H21N3O2/c1-14(2)17-8-3-4-9-18(17)24-11-10-21-19(23)22-16-7-5-6-15(12-16)13-20/h3-9,12,14H,10-11H2,1-2H3,(H2,21,22,23)
InChIKeyNFAMYLOXAKEWBB-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.88
Rot. Bonds6

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

1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea (PubChem CID 112972330) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
PubChem CID112972330
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccccc1OCCNC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H21N3O2/c1-14(2)17-8-3-4-9-18(17)24-11-10-21-19(23)22-16-7-5-6-15(12-16)13-20/h3-9,12,14H,10-11H2,1-2H3,(H2,21,22,23)
InChIKeyNFAMYLOXAKEWBB-UHFFFAOYSA-N
XLogP3.88
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.88
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-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972654
1-(3,4-difluorophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972335
1-(4-ethoxyphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972292
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946
1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112971253
1-(3-cyanophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971990
1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 51107741
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
1-(2-fluorophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972279
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-(2-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea (CID 112972330) is 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea is CC(C)c1ccccc1OCCNC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is NFAMYLOXAKEWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-14(2)17-8-3-4-9-18(17)24-11-10-21-19(23)22-16-7-5-6-15(12-16)13-20/h3-9,12,14H,10-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea?
1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 323.40 g/mol, XLogP of 3.88, 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-(2-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 112972330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).