(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

C24H30N2O5 — CID 100715364

About (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100715364) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100715364
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC(C)C)c1
• InChI: InChI=1S/C24H30N2O5/c1-16(2)25-24(28)17(3)26(14-19-6-5-7-20(12-19)29-4)23(27)11-9-18-8-10-21-22(13-18)31-15-30-21/h5-8,10,12-13,16-17H,9,11,14-15H2,1-4H3,(H,25,28)/t17-/m1/s1
• InChIKey: SGUWHKACNMAFIF-QGZVFWFLSA-N
• XLogP: 3.30
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100715364) is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC(C)C)c1.

What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is SGUWHKACNMAFIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(2)25-24(28)17(3)26(14-19-6-5-7-20(12-19)29-4)23(27)11-9-18-8-10-21-22(13-18)31-15-30-21/h5-8,10,12-13,16-17H,9,11,14-15H2,1-4H3,(H,25,28)/t17-/m1/s1.

What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 426.51 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100715364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).