3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea

C15H20N2O4 — CID 125176934

IUPAC3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
SMILESCC(=O)c1cccc(NC(=O)N(C)C[C@@H]2COCCO2)c1
InChIInChI=1S/C15H20N2O4/c1-11(18)12-4-3-5-13(8-12)16-15(19)17(2)9-14-10-20-6-7-21-14/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,16,19)/t14-/m1/s1
InChIKeyTVKMJBLQBYUYRO-CQSZACIVSA-N
MW292.33 g/mol
LogP1.77
Rot. Bonds4

About 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea

3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea (PubChem CID 125176934) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
PubChem CID125176934
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
SMILESCC(=O)c1cccc(NC(=O)N(C)C[C@@H]2COCCO2)c1
InChIInChI=1S/C15H20N2O4/c1-11(18)12-4-3-5-13(8-12)16-15(19)17(2)9-14-10-20-6-7-21-14/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,16,19)/t14-/m1/s1
InChIKeyTVKMJBLQBYUYRO-CQSZACIVSA-N
XLogP1.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
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N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
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3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
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1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
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3-(3-acetylphenyl)-1-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-1-methylurea
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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea (CID 125176934) is 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea is CC(=O)c1cccc(NC(=O)N(C)C[C@@H]2COCCO2)c1.
What is the InChIKey of 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea?
The InChIKey is TVKMJBLQBYUYRO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)12-4-3-5-13(8-12)16-15(19)17(2)9-14-10-20-6-7-21-14/h3-5,8,14H,6-7,9-10H2,1-2H3,(H,16,19)/t14-/m1/s1.
What are the key properties of 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea?
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea has a molecular weight of 292.33 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 125176934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).