1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C21H28N4O4 — CID 18153003

About 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 18153003) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• PubChem CID: 18153003
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
• SMILES: CC(=O)N1CC(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)Oc2ccccc21
• InChI: InChI=1S/C21H28N4O4/c1-16(26)25-15-19(29-18-8-4-3-7-17(18)25)20(27)22-11-13-24(14-12-22)21(28)23-9-5-2-6-10-23/h3-4,7-8,19H,2,5-6,9-15H2,1H3
• InChIKey: CLTDKCHKHSNNIM-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 73.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The IUPAC name of 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 18153003) is 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

What is the SMILES notation for 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The canonical SMILES for 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CC(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)Oc2ccccc21.

What is the InChIKey of 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

The InChIKey is CLTDKCHKHSNNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-16(26)25-15-19(29-18-8-4-3-7-17(18)25)20(27)22-11-13-24(14-12-22)21(28)23-9-5-2-6-10-23/h3-4,7-8,19H,2,5-6,9-15H2,1H3.

What are the key properties of 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?

1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 400.48 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 18153003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).