3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

C18H28N2O3 — CID 100639831

IUPAC3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCCc1ccc(CC)c(NC(=O)N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C18H28N2O3/c1-4-14-6-7-15(5-2)16(12-14)19-17(21)20(3)13-18(22)8-10-23-11-9-18/h6-7,12,22H,4-5,8-11,13H2,1-3H3,(H,19,21)
InChIKeyFWBZXBGCUCEEKM-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.82
Rot. Bonds5

About 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (PubChem CID 100639831) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
PubChem CID100639831
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCCc1ccc(CC)c(NC(=O)N(C)CC2(O)CCOCC2)c1
InChIInChI=1S/C18H28N2O3/c1-4-14-6-7-15(5-2)16(12-14)19-17(21)20(3)13-18(22)8-10-23-11-9-18/h6-7,12,22H,4-5,8-11,13H2,1-3H3,(H,19,21)
InChIKeyFWBZXBGCUCEEKM-UHFFFAOYSA-N
XLogP2.82
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (CID 100639831) is 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is CCc1ccc(CC)c(NC(=O)N(C)CC2(O)CCOCC2)c1.
What is the InChIKey of 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The InChIKey is FWBZXBGCUCEEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-14-6-7-15(5-2)16(12-14)19-17(21)20(3)13-18(22)8-10-23-11-9-18/h6-7,12,22H,4-5,8-11,13H2,1-3H3,(H,19,21).
What are the key properties of 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea has a molecular weight of 320.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-diethylphenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 100639831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).