N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide

C17H25N3O3 — CID 71759249

IUPACN-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2
InChIInChI=1S/C17H25N3O3/c1-11-9-20(5)17(22)14-8-13(18-12(2)21)6-7-15(14)23-16(11)10-19(3)4/h6-8,11,16H,9-10H2,1-5H3,(H,18,21)/t11-,16-/m1/s1
InChIKeyKRZSCTVURGIREX-BDJLRTHQSA-N
MW319.41 g/mol
LogP1.68
Rot. Bonds3

About N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide

N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide (PubChem CID 71759249) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
PubChem CID71759249
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC NameN-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2
InChIInChI=1S/C17H25N3O3/c1-11-9-20(5)17(22)14-8-13(18-12(2)21)6-7-15(14)23-16(11)10-19(3)4/h6-8,11,16H,9-10H2,1-5H3,(H,18,21)/t11-,16-/m1/s1
InChIKeyKRZSCTVURGIREX-BDJLRTHQSA-N
XLogP1.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759343
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71760300
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
1-[[(2S,3R)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760299
1-[[(2S,3S)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759750
1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71760049
1-[(2R,3R)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759574
N-[(2R,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759484
N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
CID 71760153
1-[[(2R,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760715
N-[(2R,3S)-3,5-dimethyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71759004
(2S,3R)-8-(dimethylamino)-3,5-dimethyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71759935

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide?
The IUPAC name of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide (CID 71759249) is N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide is CC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2.
What is the InChIKey of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide?
The InChIKey is KRZSCTVURGIREX-BDJLRTHQSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-9-20(5)17(22)14-8-13(18-12(2)21)6-7-15(14)23-16(11)10-19(3)4/h6-8,11,16H,9-10H2,1-5H3,(H,18,21)/t11-,16-/m1/s1.
What are the key properties of N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide?
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide has a molecular weight of 319.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide is sourced from PubChem (CID 71759249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).