2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride

C29H36ClN3O3 — CID 118555730

About 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride

2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (PubChem CID 118555730) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
• PubChem CID: 118555730
• Molecular Formula: C29H36ClN3O3
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CCc2ccccc2N(Cc2ccc(COC(C)C)c3ccccc23)C1=O.Cl
• InChI: InChI=1S/C29H35N3O3.ClH/c1-19(2)35-18-23-14-13-22(24-10-6-7-11-25(23)24)17-32-27-12-8-5-9-21(27)15-16-26(29(32)34)31-28(33)20(3)30-4;/h5-14,19-20,26,30H,15-18H2,1-4H3,(H,31,33);1H
• InChIKey: XLXMZACRFMXVBO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

The IUPAC name of 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (CID 118555730) is 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

What is the SMILES notation for 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

The canonical SMILES for 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is CNC(C)C(=O)NC1CCc2ccccc2N(Cc2ccc(COC(C)C)c3ccccc23)C1=O.Cl.

What is the InChIKey of 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

The InChIKey is XLXMZACRFMXVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3.ClH/c1-19(2)35-18-23-14-13-22(24-10-6-7-11-25(23)24)17-32-27-12-8-5-9-21(27)15-16-26(29(32)34)31-28(33)20(3)30-4;/h5-14,19-20,26,30H,15-18H2,1-4H3,(H,31,33);1H.

What are the key properties of 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?

2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 118555730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).