1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

C17H26N2O3 — CID 112974257

IUPAC1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCC2CCCO2)c1C
InChIInChI=1S/C17H26N2O3/c1-12-6-7-13(2)16(14(12)3)22-10-8-18-17(20)19-11-15-5-4-9-21-15/h6-7,15H,4-5,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyBQMRGBIOUFBZHK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.47
Rot. Bonds6

About 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea

1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (PubChem CID 112974257) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
PubChem CID112974257
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
SMILESCc1ccc(C)c(OCCNC(=O)NCC2CCCO2)c1C
InChIInChI=1S/C17H26N2O3/c1-12-6-7-13(2)16(14(12)3)22-10-8-18-17(20)19-11-15-5-4-9-21-15/h6-7,15H,4-5,8-11H2,1-3H3,(H2,18,19,20)
InChIKeyBQMRGBIOUFBZHK-UHFFFAOYSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.47
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-[2-(4-methylphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 47133756
1-[2-(4-methylsulfonylphenoxy)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95758235
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 112975611
1-(oxolan-2-ylmethyl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975777
1-[3-(difluoromethoxy)propyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 124625820
1-[2-(4-bromophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 108902262
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95177667
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-[2-methyl-2-(4-methylphenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 113214152
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
1-(3-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47237171

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea (CID 112974257) is 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is Cc1ccc(C)c(OCCNC(=O)NCC2CCCO2)c1C.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
The InChIKey is BQMRGBIOUFBZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-6-7-13(2)16(14(12)3)22-10-8-18-17(20)19-11-15-5-4-9-21-15/h6-7,15H,4-5,8-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea?
1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea has a molecular weight of 306.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea is sourced from PubChem (CID 112974257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).