3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

C22H25N3O3 — CID 97437781

IUPAC3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(CCN(C[C@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-27-20-10-6-17(7-11-20)12-13-25(16-21-3-2-14-28-21)22(26)24-19-8-4-18(15-23)5-9-19/h4-11,21H,2-3,12-14,16H2,1H3,(H,24,26)/t21-/m1/s1
InChIKeyMTKIXAPQVTUQJY-OAQYLSRUSA-N
MW379.46 g/mol
LogP3.82
Rot. Bonds7

About 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea

3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 97437781) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID97437781
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCOc1ccc(CCN(C[C@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25N3O3/c1-27-20-10-6-17(7-11-20)12-13-25(16-21-3-2-14-28-21)22(26)24-19-8-4-18(15-23)5-9-19/h4-11,21H,2-3,12-14,16H2,1H3,(H,24,26)/t21-/m1/s1
InChIKeyMTKIXAPQVTUQJY-OAQYLSRUSA-N
XLogP3.82
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 72872389
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
CID 3759520
3-(4-cyanophenyl)-1-[2-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethyl]-1-(oxolan-2-ylmethyl)urea
CID 4227965
2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 93109943
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540
N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 131939873
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
N-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 77089111
2-(4-cyanophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
CID 61344785

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 97437781) is 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is COc1ccc(CCN(C[C@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is MTKIXAPQVTUQJY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-20-10-6-17(7-11-20)12-13-25(16-21-3-2-14-28-21)22(26)24-19-8-4-18(15-23)5-9-19/h4-11,21H,2-3,12-14,16H2,1H3,(H,24,26)/t21-/m1/s1.
What are the key properties of 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea?
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 379.46 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97437781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).