3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide

C34H43F3N4O — CID 166852486

IUPAC3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide
SMILESCCNc1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(N)=O)c(C)c1NC
InChIInChI=1S/C34H43F3N4O/c1-7-40-29-16-15-26(22(3)31(29)39-6)30(33(4,5)32(38)42)24-14-13-21(2)25(18-24)19-41-17-9-11-23-10-8-12-28(27(23)20-41)34(35,36)37/h8,10,12-16,18,30,39-40H,7,9,11,17,19-20H2,1-6H3,(H2,38,42)
InChIKeyMLVMMWJIQSJSSW-UHFFFAOYSA-N
MW580.74 g/mol
LogP7.39
Rot. Bonds9

About 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide

3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide (PubChem CID 166852486) has the molecular formula C34H43F3N4O and a molecular weight of 580.74 g/mol. Its IUPAC name is 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide
PubChem CID166852486
Molecular FormulaC34H43F3N4O
Molecular Weight580.74 g/mol
Exact Mass580.34
IUPAC Name3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide
SMILESCCNc1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(N)=O)c(C)c1NC
InChIInChI=1S/C34H43F3N4O/c1-7-40-29-16-15-26(22(3)31(29)39-6)30(33(4,5)32(38)42)24-14-13-21(2)25(18-24)19-41-17-9-11-23-10-8-12-28(27(23)20-41)34(35,36)37/h8,10,12-16,18,30,39-40H,7,9,11,17,19-20H2,1-6H3,(H2,38,42)
InChIKeyMLVMMWJIQSJSSW-UHFFFAOYSA-N
XLogP7.39
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide?
The IUPAC name of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide (CID 166852486) is 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide.
What is the SMILES notation for 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide?
The canonical SMILES for 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide is CCNc1ccc(C(c2ccc(C)c(CN3CCCc4cccc(C(F)(F)F)c4C3)c2)C(C)(C)C(N)=O)c(C)c1NC.
What is the InChIKey of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide?
The InChIKey is MLVMMWJIQSJSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N4O/c1-7-40-29-16-15-26(22(3)31(29)39-6)30(33(4,5)32(38)42)24-14-13-21(2)25(18-24)19-41-17-9-11-23-10-8-12-28(27(23)20-41)34(35,36)37/h8,10,12-16,18,30,39-40H,7,9,11,17,19-20H2,1-6H3,(H2,38,42).
What are the key properties of 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide?
3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide has a molecular weight of 580.74 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylamino)-2-methyl-3-(methylamino)phenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 166852486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).