1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea

C20H23N3O3 — CID 113213830

IUPAC1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
SMILESCOc1ccc(C(C)(C)CNC(=O)Nc2ccccc2C#N)cc1OC
InChIInChI=1S/C20H23N3O3/c1-20(2,15-9-10-17(25-3)18(11-15)26-4)13-22-19(24)23-16-8-6-5-7-14(16)12-21/h5-11H,13H2,1-4H3,(H2,22,23,24)
InChIKeyGREHWAZLIUMPBY-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.67
Rot. Bonds6

About 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea

1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea (PubChem CID 113213830) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
PubChem CID113213830
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
SMILESCOc1ccc(C(C)(C)CNC(=O)Nc2ccccc2C#N)cc1OC
InChIInChI=1S/C20H23N3O3/c1-20(2,15-9-10-17(25-3)18(11-15)26-4)13-22-19(24)23-16-8-6-5-7-14(16)12-21/h5-11H,13H2,1-4H3,(H2,22,23,24)
InChIKeyGREHWAZLIUMPBY-UHFFFAOYSA-N
XLogP3.67
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(2-ethoxyphenyl)urea
CID 113213798
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213805
1-(4-acetylphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213810
methyl 4-[[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamoylamino]benzoate
CID 113213815
N-(2-cyanophenyl)-N'-(3,4-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108969671
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenylpropanamide
CID 120591873
2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]benzamide
CID 110441966
3-(2-aminophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propanamide;hydrochloride
CID 120610551
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenoxyacetamide
CID 110442244
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]benzamide
CID 119945325
N-(2-cyanophenyl)-2-(2-methoxyphenoxy)acetamide
CID 922260
N-(2-cyanophenyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2657488

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea?
The IUPAC name of 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea (CID 113213830) is 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea is COc1ccc(C(C)(C)CNC(=O)Nc2ccccc2C#N)cc1OC.
What is the InChIKey of 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea?
The InChIKey is GREHWAZLIUMPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,15-9-10-17(25-3)18(11-15)26-4)13-22-19(24)23-16-8-6-5-7-14(16)12-21/h5-11H,13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea?
1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea has a molecular weight of 353.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea is sourced from PubChem (CID 113213830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).