(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide

C19H28N3O4+ — CID 9348890

About (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide (PubChem CID 9348890) has the molecular formula C19H28N3O4+ and a molecular weight of 362.45 g/mol. Its IUPAC name is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
• PubChem CID: 9348890
• Molecular Formula: C19H28N3O4+
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.21
• IUPAC Name: (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
• InChI: InChI=1S/C19H27N3O4/c1-13(2)20-18(23)14(3)21-8-10-22(11-9-21)19(24)17-12-25-15-6-4-5-7-16(15)26-17/h4-7,13-14,17H,8-12H2,1-3H3,(H,20,23)/p+1/t14-,17-/m1/s1
• InChIKey: DQECISGWLPTTTE-RHSMWYFYSA-O
• XLogP: -0.53
• TPSA: 72.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide (CID 9348890) is (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)[NH+]1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.

What is the InChIKey of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?

The InChIKey is DQECISGWLPTTTE-RHSMWYFYSA-O. The full InChI is InChI=1S/C19H27N3O4/c1-13(2)20-18(23)14(3)21-8-10-22(11-9-21)19(24)17-12-25-15-6-4-5-7-16(15)26-17/h4-7,13-14,17H,8-12H2,1-3H3,(H,20,23)/p+1/t14-,17-/m1/s1.

What are the key properties of (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide?

(2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 362.45 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-ium-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9348890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).