1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea

C15H21FN2O3 — CID 126448234

IUPAC1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea
SMILESCc1ccc(F)cc1CNC(=O)N(C)C[C@@H]1COCCO1
InChIInChI=1S/C15H21FN2O3/c1-11-3-4-13(16)7-12(11)8-17-15(19)18(2)9-14-10-20-5-6-21-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyFLTFVRFYSMFIQR-CQSZACIVSA-N
MW296.34 g/mol
LogP1.69
Rot. Bonds4

About 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea

1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea (PubChem CID 126448234) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea
PubChem CID126448234
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea
SMILESCc1ccc(F)cc1CNC(=O)N(C)C[C@@H]1COCCO1
InChIInChI=1S/C15H21FN2O3/c1-11-3-4-13(16)7-12(11)8-17-15(19)18(2)9-14-10-20-5-6-21-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKeyFLTFVRFYSMFIQR-CQSZACIVSA-N
XLogP1.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methyl-3-(quinolin-4-ylmethyl)urea
CID 126425796
3-(3-chloro-2-fluorophenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
CID 72903387
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
1,4-dioxan-2-ylmethyl(methyl)carbamic acid
CID 68851137
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-N-methylbenzamide
CID 86287110
3-[(2,5-difluorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109398607
1-amino-1-[2-(1,4-dioxan-2-ylmethoxy)-4-fluorophenyl]-3-methylurea
CID 144641252
3-(4-butylphenyl)-1-(1,4-dioxan-2-ylmethyl)-1-methylurea
CID 118795545
2-amino-5-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430574
3-[(4-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 110875744
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
6-amino-N-(1,4-dioxan-2-ylmethyl)-N-methylpyridine-2-carboxamide
CID 86285322

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea?
The IUPAC name of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea (CID 126448234) is 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea is Cc1ccc(F)cc1CNC(=O)N(C)C[C@@H]1COCCO1.
What is the InChIKey of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea?
The InChIKey is FLTFVRFYSMFIQR-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-11-3-4-13(16)7-12(11)8-17-15(19)18(2)9-14-10-20-5-6-21-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,17,19)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea?
1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea has a molecular weight of 296.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,4-dioxan-2-yl]methyl]-3-[(5-fluoro-2-methylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 126448234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).