4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

C40H47F3N4O4 — CID 145011521

IUPAC4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCN(c1ccccc1)c1ccc(CN(C)C)cc1.C[C@H]1COc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C1
InChIInChI=1S/C23H25F3N2O4.C17H22N2/c1-14-11-28(15(2)12-29)22(31)18-4-3-5-19(21(18)32-13-14)27-20(30)10-16-6-8-17(9-7-16)23(24,25)26;1-4-19(16-8-6-5-7-9-16)17-12-10-15(11-13-17)14-18(2)3/h3-9,14-15,29H,10-13H2,1-2H3,(H,27,30);5-13H,4,14H2,1-3H3/t14-,15+;/m1./s1
InChIKeyOAZXZRQJCFPEIM-LIOBNPLQSA-N
MW704.83 g/mol
LogP7.64
Rot. Bonds10

About 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide

4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 145011521) has the molecular formula C40H47F3N4O4 and a molecular weight of 704.83 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID145011521
Molecular FormulaC40H47F3N4O4
Molecular Weight704.83 g/mol
Exact Mass704.35
IUPAC Name4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCN(c1ccccc1)c1ccc(CN(C)C)cc1.C[C@H]1COc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C1
InChIInChI=1S/C23H25F3N2O4.C17H22N2/c1-14-11-28(15(2)12-29)22(31)18-4-3-5-19(21(18)32-13-14)27-20(30)10-16-6-8-17(9-7-16)23(24,25)26;1-4-19(16-8-6-5-7-9-16)17-12-10-15(11-13-17)14-18(2)3/h3-9,14-15,29H,10-13H2,1-2H3,(H,27,30);5-13H,4,14H2,1-3H3/t14-,15+;/m1./s1
InChIKeyOAZXZRQJCFPEIM-LIOBNPLQSA-N
XLogP7.64
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

N-[(3R)-5-[(2S)-1-aminopropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;N,N-dimethyl-1-(4-phenylsulfanylphenyl)methanamine
CID 145011408
N-[(2S,3R)-2-[[[4-(N-butylanilino)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885218
N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyridin-4-ylacetamide
CID 145011406
4-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-N-methylaniline;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145011532
N-[(2S,3R)-2-[[(4-anilinophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885147
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-[(3,4,5-trifluorophenyl)methyl]phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885291
N-[(2S,3R)-2-[[[4-(3,5-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885265
1-[4-(2,6-dimethoxyphenoxy)phenyl]-N,N-dimethylmethanamine;N-[5-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 145011479
2-(4-fluorophenyl)-N-[(2S,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[[4-(N-methylanilino)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118874846
N-[(2S,3R)-2-[[[4-(2,4-dimethylphenyl)phenyl]methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885140
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(3-methylphenyl)sulfanylphenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118885331
2-[2,5-bis(trifluoromethyl)phenyl]-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]acetamide
CID 118885371

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 145011521) is 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is CCN(c1ccccc1)c1ccc(CN(C)C)cc1.C[C@H]1COc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OAZXZRQJCFPEIM-LIOBNPLQSA-N. The full InChI is InChI=1S/C23H25F3N2O4.C17H22N2/c1-14-11-28(15(2)12-29)22(31)18-4-3-5-19(21(18)32-13-14)27-20(30)10-16-6-8-17(9-7-16)23(24,25)26;1-4-19(16-8-6-5-7-9-16)17-12-10-15(11-13-17)14-18(2)3/h3-9,14-15,29H,10-13H2,1-2H3,(H,27,30);5-13H,4,14H2,1-3H3/t14-,15+;/m1./s1.
What are the key properties of 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 704.83 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-ethyl-N-phenylaniline;N-[(3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 145011521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).