(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide

C32H46N4O3 — CID 87948723

About (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide

(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide (PubChem CID 87948723) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide
• PubChem CID: 87948723
• Molecular Formula: C32H46N4O3
• Molecular Weight: 534.75 g/mol
• Exact Mass: 534.36
• IUPAC Name: (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide
• SMILES: CCCCCCN1C=CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CNCCCC)c3)cc2)C1=O.CNC=O
• InChI: InChI=1S/C30H41N3O2.C2H5NO/c1-4-6-8-9-19-33-20-17-29(34)32(3)28(30(33)35)22-24-13-15-26(16-14-24)27-12-10-11-25(21-27)23-31-18-7-5-2;1-3-2-4/h10-17,20-21,28,31H,4-9,18-19,22-23H2,1-3H3;2H,1H3,(H,3,4)/t28-;/m0./s1
• InChIKey: IJLNRMLLHVTHFD-JCOPYZAKSA-N
• XLogP: 4.91
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.75
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide?

The IUPAC name of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide (CID 87948723) is (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide.

What is the SMILES notation for (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide?

The canonical SMILES for (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide is CCCCCCN1C=CC(=O)N(C)[C@@H](Cc2ccc(-c3cccc(CNCCCC)c3)cc2)C1=O.CNC=O.

What is the InChIKey of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide?

The InChIKey is IJLNRMLLHVTHFD-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H41N3O2.C2H5NO/c1-4-6-8-9-19-33-20-17-29(34)32(3)28(30(33)35)22-24-13-15-26(16-14-24)27-12-10-11-25(21-27)23-31-18-7-5-2;1-3-2-4/h10-17,20-21,28,31H,4-9,18-19,22-23H2,1-3H3;2H,1H3,(H,3,4)/t28-;/m0./s1.

What are the key properties of (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide?

(2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide has a molecular weight of 534.75 g/mol, XLogP of 4.91, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[3-(butylaminomethyl)phenyl]phenyl]methyl]-4-hexyl-1-methyl-2H-1,4-diazepine-3,7-dione;N-methylformamide is sourced from PubChem (CID 87948723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).