2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid

C25H25NO2 — CID 146207855

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NCCc2ccccc2-3)cc1
InChIInChI=1S/C25H25NO2/c1-15-8-10-19(11-9-15)23-17(3)24-20-7-5-4-6-18(20)12-13-26-25(24)16(2)21(23)14-22(27)28/h4-11,26H,12-14H2,1-3H3,(H,27,28)
InChIKeyKIUFULOMDJPITR-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.54
Rot. Bonds3

About 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid (PubChem CID 146207855) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
PubChem CID146207855
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NCCc2ccccc2-3)cc1
InChIInChI=1S/C25H25NO2/c1-15-8-10-19(11-9-15)23-17(3)24-20-7-5-4-6-18(20)12-13-26-25(24)16(2)21(23)14-22(27)28/h4-11,26H,12-14H2,1-3H3,(H,27,28)
InChIKeyKIUFULOMDJPITR-UHFFFAOYSA-N
XLogP5.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid
CID 144676669
2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
CID 144676796
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate
CID 144932403
2-[6-methyl-4-(4-methylphenyl)-2,3-dihydro-1H-indol-5-yl]acetic acid
CID 134221633
2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid
CID 146207661
2-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332480
2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932264
2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931913
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-8-(pyrazin-2-ylamino)-6H-phenanthridin-3-yl]acetic acid
CID 144931460
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332524
2-[2-(2-tert-butylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332789

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid (CID 146207855) is 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NCCc2ccccc2-3)cc1.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid?
The InChIKey is KIUFULOMDJPITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-15-8-10-19(11-9-15)23-17(3)24-20-7-5-4-6-18(20)12-13-26-25(24)16(2)21(23)14-22(27)28/h4-11,26H,12-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid?
2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid has a molecular weight of 371.48 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid is sourced from PubChem (CID 146207855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).