2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide

C31H43N3O2 — CID 11684571

IUPAC2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccccc3N(C)C)CC1)CC2
InChIInChI=1S/C31H43N3O2/c1-22(2)30(35)26-12-11-24-16-19-34(20-17-25(24)21-26)18-15-23-9-13-27(14-10-23)32-31(36)28-7-5-6-8-29(28)33(3)4/h5-8,11-12,21-23,27H,9-10,13-20H2,1-4H3,(H,32,36)
InChIKeyFKXXYOAVJXJLJK-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.37
Rot. Bonds8

About 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide

2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide (PubChem CID 11684571) has the molecular formula C31H43N3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
PubChem CID11684571
Molecular FormulaC31H43N3O2
Molecular Weight489.70 g/mol
Exact Mass489.34
IUPAC Name2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccccc3N(C)C)CC1)CC2
InChIInChI=1S/C31H43N3O2/c1-22(2)30(35)26-12-11-24-16-19-34(20-17-25(24)21-26)18-15-23-9-13-27(14-10-23)32-31(36)28-7-5-6-8-29(28)33(3)4/h5-8,11-12,21-23,27H,9-10,13-20H2,1-4H3,(H,32,36)
InChIKeyFKXXYOAVJXJLJK-UHFFFAOYSA-N
XLogP5.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
The IUPAC name of 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide (CID 11684571) is 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide is CC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccccc3N(C)C)CC1)CC2.
What is the InChIKey of 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
The InChIKey is FKXXYOAVJXJLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2/c1-22(2)30(35)26-12-11-24-16-19-34(20-17-25(24)21-26)18-15-23-9-13-27(14-10-23)32-31(36)28-7-5-6-8-29(28)33(3)4/h5-8,11-12,21-23,27H,9-10,13-20H2,1-4H3,(H,32,36).
What are the key properties of 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide?
2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide has a molecular weight of 489.70 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide is sourced from PubChem (CID 11684571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).