(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide

C21H25N3O4 — CID 40789924

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide (PubChem CID 40789924) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
• PubChem CID: 40789924
• Molecular Formula: C21H25N3O4
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.18
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
• SMILES: C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2O)CC1
• InChI: InChI=1S/C21H25N3O4/c1-15(21(26)22-13-16-6-7-19-20(12-16)28-14-27-19)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12,15,25H,8-11,13-14H2,1H3,(H,22,26)/t15-/m1/s1
• InChIKey: WDVVZZZPTHVUIS-OAHLLOKOSA-N
• XLogP: 1.95
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide?

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide (CID 40789924) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide.

What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide?

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide is C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2O)CC1.

What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide?

The InChIKey is WDVVZZZPTHVUIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(21(26)22-13-16-6-7-19-20(12-16)28-14-27-19)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12,15,25H,8-11,13-14H2,1H3,(H,22,26)/t15-/m1/s1.

What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide?

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide has a molecular weight of 383.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 40789924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).