1-(4-cyanophenyl)-3-(2-methylpropoxy)urea

C12H15N3O2 — CID 112703498

IUPAC1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
SMILESCC(C)CONC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O2/c1-9(2)8-17-15-12(16)14-11-5-3-10(7-13)4-6-11/h3-6,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyJSFHLGRFYLULBV-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.27
Rot. Bonds4

About 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea

1-(4-cyanophenyl)-3-(2-methylpropoxy)urea (PubChem CID 112703498) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
PubChem CID112703498
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
SMILESCC(C)CONC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C12H15N3O2/c1-9(2)8-17-15-12(16)14-11-5-3-10(7-13)4-6-11/h3-6,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyJSFHLGRFYLULBV-UHFFFAOYSA-N
XLogP2.27
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700266
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
5-cyano-N-(2-methylpropoxy)pyridine-2-carboxamide
CID 103829397
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea
CID 113282530
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999
N-(4-cyanophenyl)-3-(4-methylpentoxy)propanamide
CID 29001602

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea (CID 112703498) is 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea is CC(C)CONC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea?
The InChIKey is JSFHLGRFYLULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9(2)8-17-15-12(16)14-11-5-3-10(7-13)4-6-11/h3-6,9H,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-cyanophenyl)-3-(2-methylpropoxy)urea?
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea has a molecular weight of 233.27 g/mol, XLogP of 2.27, 4 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-methylpropoxy)urea is sourced from PubChem (CID 112703498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).