N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide

C33H36N4O2 — CID 46053929

About N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide

N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide (PubChem CID 46053929) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide.

Molecular Properties

• Compound Name: N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
• PubChem CID: 46053929
• Molecular Formula: C33H36N4O2
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.28
• IUPAC Name: N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide
• SMILES: CCC(C(=O)Nc1ccc(N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)nc1)c1ccccc1
• InChI: InChI=1S/C33H36N4O2/c1-2-31(27-12-5-3-6-13-27)33(38)35-28-17-18-32(34-24-28)37-20-10-19-36(21-22-37)25-26-11-9-16-30(23-26)39-29-14-7-4-8-15-29/h3-9,11-18,23-24,31H,2,10,19-22,25H2,1H3,(H,35,38)
• InChIKey: BGXIWZFATUKMDG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?

The IUPAC name of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide (CID 46053929) is N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide.

What is the SMILES notation for N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?

The canonical SMILES for N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide is CCC(C(=O)Nc1ccc(N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)nc1)c1ccccc1.

What is the InChIKey of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?

The InChIKey is BGXIWZFATUKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-2-31(27-12-5-3-6-13-27)33(38)35-28-17-18-32(34-24-28)37-20-10-19-36(21-22-37)25-26-11-9-16-30(23-26)39-29-14-7-4-8-15-29/h3-9,11-18,23-24,31H,2,10,19-22,25H2,1H3,(H,35,38).

What are the key properties of N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide?

N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide has a molecular weight of 520.68 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylbutanamide is sourced from PubChem (CID 46053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).