3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C33H42FN3O2 — CID 145208672

IUPAC3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCC1Cc2c(F)cccc2CN(Cc2cc(C(c3ccc(NC)c(N)c3C)C(C)(C)C(=O)O)ccc2C)C1
InChIInChI=1S/C33H42FN3O2/c1-7-22-15-27-24(9-8-10-28(27)34)18-37(17-22)19-25-16-23(12-11-20(25)2)30(33(4,5)32(38)39)26-13-14-29(36-6)31(35)21(26)3/h8-14,16,22,30,36H,7,15,17-19,35H2,1-6H3,(H,38,39)
InChIKeyGONGECVHNXOYEN-UHFFFAOYSA-N
MW531.72 g/mol
LogP6.89
Rot. Bonds8

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 145208672) has the molecular formula C33H42FN3O2 and a molecular weight of 531.72 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID145208672
Molecular FormulaC33H42FN3O2
Molecular Weight531.72 g/mol
Exact Mass531.33
IUPAC Name3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCCC1Cc2c(F)cccc2CN(Cc2cc(C(c3ccc(NC)c(N)c3C)C(C)(C)C(=O)O)ccc2C)C1
InChIInChI=1S/C33H42FN3O2/c1-7-22-15-27-24(9-8-10-28(27)34)18-37(17-22)19-25-16-23(12-11-20(25)2)30(33(4,5)32(38)39)26-13-14-29(36-6)31(35)21(26)3/h8-14,16,22,30,36H,7,15,17-19,35H2,1-6H3,(H,38,39)
InChIKeyGONGECVHNXOYEN-UHFFFAOYSA-N
XLogP6.89
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 145208672) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CCC1Cc2c(F)cccc2CN(Cc2cc(C(c3ccc(NC)c(N)c3C)C(C)(C)C(=O)O)ccc2C)C1.
What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is GONGECVHNXOYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O2/c1-7-22-15-27-24(9-8-10-28(27)34)18-37(17-22)19-25-16-23(12-11-20(25)2)30(33(4,5)32(38)39)26-13-14-29(36-6)31(35)21(26)3/h8-14,16,22,30,36H,7,15,17-19,35H2,1-6H3,(H,38,39).
What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 531.72 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 145208672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).