1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea

C17H23N3O2 — CID 3305018

IUPAC1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCc1cc(C)cc(NC(=O)N(CCC#N)CC2CCCO2)c1
InChIInChI=1S/C17H23N3O2/c1-13-9-14(2)11-15(10-13)19-17(21)20(7-4-6-18)12-16-5-3-8-22-16/h9-11,16H,3-5,7-8,12H2,1-2H3,(H,19,21)
InChIKeyRKTBWEDHQOZOHF-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.23
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea

1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 3305018) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID3305018
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
SMILESCc1cc(C)cc(NC(=O)N(CCC#N)CC2CCCO2)c1
InChIInChI=1S/C17H23N3O2/c1-13-9-14(2)11-15(10-13)19-17(21)20(7-4-6-18)12-16-5-3-8-22-16/h9-11,16H,3-5,7-8,12H2,1-2H3,(H,19,21)
InChIKeyRKTBWEDHQOZOHF-UHFFFAOYSA-N
XLogP3.23
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
CID 4991341
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
CID 3759520
3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3856448
N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
N-(3,5-dimethylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149682
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97437781
3-(4-cyanophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethyl)urea
CID 72872389
3-(3,5-difluoro-4-methoxyphenyl)-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95258787
3-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
CID 24528963
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
1-[2-(dimethylamino)ethyl]-3-(4-methyl-2-oxo-1H-quinolin-7-yl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97451974
3-(2-tert-butylpyrimidin-5-yl)-1-[2-(dimethylamino)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95353157

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea (CID 3305018) is 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea is Cc1cc(C)cc(NC(=O)N(CCC#N)CC2CCCO2)c1.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is RKTBWEDHQOZOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13-9-14(2)11-15(10-13)19-17(21)20(7-4-6-18)12-16-5-3-8-22-16/h9-11,16H,3-5,7-8,12H2,1-2H3,(H,19,21).
What are the key properties of 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea?
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 301.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3305018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).