(2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C27H29N3O5 — CID 146320585

About (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 146320585) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
• PubChem CID: 146320585
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
• SMILES: CNC(=O)c1cc(C(=O)NCCc2cccnc2)cc2c1O[C@@H](C)C2c1cccc(OCCO)c1
• InChI: InChI=1S/C27H29N3O5/c1-17-24(19-6-3-7-21(13-19)34-12-11-31)22-14-20(15-23(25(22)35-17)27(33)28-2)26(32)30-10-8-18-5-4-9-29-16-18/h3-7,9,13-17,24,31H,8,10-12H2,1-2H3,(H,28,33)(H,30,32)/t17-,24?/m0/s1
• InChIKey: BLISMLFEZCDMRR-KEJDIYNNSA-N
• XLogP: 2.70
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?

The IUPAC name of (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 146320585) is (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

What is the SMILES notation for (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?

The canonical SMILES for (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NCCc2cccnc2)cc2c1O[C@@H](C)C2c1cccc(OCCO)c1.

What is the InChIKey of (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?

The InChIKey is BLISMLFEZCDMRR-KEJDIYNNSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-17-24(19-6-3-7-21(13-19)34-12-11-31)22-14-20(15-23(25(22)35-17)27(33)28-2)26(32)30-10-8-18-5-4-9-29-16-18/h3-7,9,13-17,24,31H,8,10-12H2,1-2H3,(H,28,33)(H,30,32)/t17-,24?/m0/s1.

What are the key properties of (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?

(2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 475.55 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-(2-hydroxyethoxy)phenyl]-7-N,2-dimethyl-5-N-(2-pyridin-3-ylethyl)-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 146320585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).