N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide

C30H36N2O3 — CID 129453679

About N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide

N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 129453679) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide
• PubChem CID: 129453679
• Molecular Formula: C30H36N2O3
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.27
• IUPAC Name: N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide
• SMILES: CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4ccncc4)ccc3O2)cc1
• InChI: InChI=1S/C30H36N2O3/c1-22(2)26-8-4-24(5-9-26)19-30(3)20-27-18-23(6-10-28(27)35-30)7-11-29(34)32(16-17-33)21-25-12-14-31-15-13-25/h4-6,8-10,12-15,18,22,33H,7,11,16-17,19-21H2,1-3H3/t30-/m0/s1
• InChIKey: BLIFLAVMTIQBRL-PMERELPUSA-N
• XLogP: 5.09
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide?

The IUPAC name of N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide (CID 129453679) is N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide.

What is the SMILES notation for N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide?

The canonical SMILES for N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide is CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCO)Cc4ccncc4)ccc3O2)cc1.

What is the InChIKey of N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide?

The InChIKey is BLIFLAVMTIQBRL-PMERELPUSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-22(2)26-8-4-24(5-9-26)19-30(3)20-27-18-23(6-10-28(27)35-30)7-11-29(34)32(16-17-33)21-25-12-14-31-15-13-25/h4-6,8-10,12-15,18,22,33H,7,11,16-17,19-21H2,1-3H3/t30-/m0/s1.

What are the key properties of N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide?

N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 472.63 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-3-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 129453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).