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

C39H45F3N4O5 — CID 145011532

IUPAC4-[(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
SMILESCOc1ccc(N(C)c2ccc(CN(C)C)cc2)cc1.C[C@@H](CO)N1CCCOc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIInChI=1S/C22H23F3N2O4.C17H22N2O/c1-14(13-28)27-10-3-11-31-20-17(21(27)30)4-2-5-18(20)26-19(29)12-15-6-8-16(9-7-15)22(23,24)25;1-18(2)13-14-5-7-15(8-6-14)19(3)16-9-11-17(20-4)12-10-16/h2,4-9,14,28H,3,10-13H2,1H3,(H,26,29);5-12H,13H2,1-4H3/t14-;/m0./s1
InChIKeyAJWOXPUREHVTAK-UQKRIMTDSA-N
MW706.81 g/mol
LogP7.02
Rot. Bonds10

About 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

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 (PubChem CID 145011532) has the molecular formula C39H45F3N4O5 and a molecular weight of 706.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID145011532
Molecular FormulaC39H45F3N4O5
Molecular Weight706.81 g/mol
Exact Mass706.33
IUPAC Name4-[(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
SMILESCOc1ccc(N(C)c2ccc(CN(C)C)cc2)cc1.C[C@@H](CO)N1CCCOc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C1=O
InChIInChI=1S/C22H23F3N2O4.C17H22N2O/c1-14(13-28)27-10-3-11-31-20-17(21(27)30)4-2-5-18(20)26-19(29)12-15-6-8-16(9-7-15)22(23,24)25;1-18(2)13-14-5-7-15(8-6-14)19(3)16-9-11-17(20-4)12-10-16/h2,4-9,14,28H,3,10-13H2,1H3,(H,26,29);5-12H,13H2,1-4H3/t14-;/m0./s1
InChIKeyAJWOXPUREHVTAK-UQKRIMTDSA-N
XLogP7.02
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
tert-butyl N-[[(2S,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate
CID 118874800
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-(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-[(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)-2-[[[4-(2-fluoro-4-methylphenoxy)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 118885359
N-[(2S,3R)-2-[[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]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 118885377
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(C)c2ccc(CN(C)C)cc2)cc1.C[C@@H](CO)N1CCCOc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)cccc2C1=O.
What is the InChIKey of 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?
The InChIKey is AJWOXPUREHVTAK-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H23F3N2O4.C17H22N2O/c1-14(13-28)27-10-3-11-31-20-17(21(27)30)4-2-5-18(20)26-19(29)12-15-6-8-16(9-7-15)22(23,24)25;1-18(2)13-14-5-7-15(8-6-14)19(3)16-9-11-17(20-4)12-10-16/h2,4-9,14,28H,3,10-13H2,1H3,(H,26,29);5-12H,13H2,1-4H3/t14-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 706.81 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145011532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).