N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

C27H34N2O2 — CID 35577223

About N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 35577223) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 35577223
• Molecular Formula: C27H34N2O2
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.26
• IUPAC Name: N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)c(C)c2c1
• InChI: InChI=1S/C27H34N2O2/c1-18-8-13-24-22(16-18)19(2)25(31-24)26(30)28-17-23(29-14-6-7-15-29)20-9-11-21(12-10-20)27(3,4)5/h8-13,16,23H,6-7,14-15,17H2,1-5H3,(H,28,30)/t23-/m0/s1
• InChIKey: UPRDQEMOAUEHOF-QHCPKHFHSA-N
• XLogP: 5.91
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 35577223) is N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)c(C)c2c1.

What is the InChIKey of N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

The InChIKey is UPRDQEMOAUEHOF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-18-8-13-24-22(16-18)19(2)25(31-24)26(30)28-17-23(29-14-6-7-15-29)20-9-11-21(12-10-20)27(3,4)5/h8-13,16,23H,6-7,14-15,17H2,1-5H3,(H,28,30)/t23-/m0/s1.

What are the key properties of N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?

N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 418.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35577223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).