N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C30H36N4O5 — CID 118077228

About N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077228) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118077228
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)COCCOC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C30H36N4O5/c1-20-13-14-22-9-5-6-10-23(22)24(20)17-34-27-12-8-7-11-26(27)33(28(35)19-39-16-15-38-4)18-25(30(34)37)32-29(36)21(2)31-3/h5-14,21,25,31H,15-19H2,1-4H3,(H,32,36)
• InChIKey: ZSDHXPRMBBKSNO-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077228) is N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CN(C(=O)COCCOC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is ZSDHXPRMBBKSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20-13-14-22-9-5-6-10-23(22)24(20)17-34-27-12-8-7-11-26(27)33(28(35)19-39-16-15-38-4)18-25(30(34)37)32-29(36)21(2)31-3/h5-14,21,25,31H,15-19H2,1-4H3,(H,32,36).

What are the key properties of N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 532.64 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-methoxyethoxy)acetyl]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).