(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide

C16H23NO3 — CID 96531726

IUPAC(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
SMILESCC(C)[C@H](c1ccccc1)N(C)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C16H23NO3/c1-12(2)15(13-7-5-4-6-8-13)17(3)16(18)14-11-19-9-10-20-14/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyXSLZXIHIUVBKEL-LSDHHAIUSA-N
MW277.36 g/mol
LogP2.26
Rot. Bonds4

About (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide

(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide (PubChem CID 96531726) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
PubChem CID96531726
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
SMILESCC(C)[C@H](c1ccccc1)N(C)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C16H23NO3/c1-12(2)15(13-7-5-4-6-8-13)17(3)16(18)14-11-19-9-10-20-14/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15+/m0/s1
InChIKeyXSLZXIHIUVBKEL-LSDHHAIUSA-N
XLogP2.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-methyl-N-[(1S)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide
CID 96531725
N-benzhydryl-N-methyloxirane-2-carboxamide
CID 154879943
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-N-phenyl-1,4-dioxane-2-carboxamide
CID 95972706
(2S)-2-[benzyl-[(2S)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 129468489
(2R)-N-[(1S)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 97060388
(2S)-N-[(1R)-1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 97060387
3-amino-N-methyl-N-(2-methyl-1-phenylpropyl)cyclopentane-1-carboxamide
CID 119783511
2-(N-[(2R)-1,4-dioxane-2-carbonyl]anilino)acetic acid
CID 93332772
N-methyl-N-(1-phenylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51232488
N-(1,4-dioxan-2-ylmethyl)-N-methyl-3,3-diphenylpropanamide
CID 86286846
methyl 2-[1,4-dioxane-2-carbonyl(methyl)amino]benzoate
CID 43623087
3-[1,4-dioxane-2-carbonyl(ethyl)amino]butanoic acid
CID 62822627

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide (CID 96531726) is (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide is CC(C)[C@H](c1ccccc1)N(C)C(=O)[C@@H]1COCCO1.
What is the InChIKey of (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide?
The InChIKey is XSLZXIHIUVBKEL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)15(13-7-5-4-6-8-13)17(3)16(18)14-11-19-9-10-20-14/h4-8,12,14-15H,9-11H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide?
(2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide has a molecular weight of 277.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[(1R)-2-methyl-1-phenylpropyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 96531726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).