5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

C25H29ClN2O3 — CID 40776188

About 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide

5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 40776188) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 40776188
• Molecular Formula: C25H29ClN2O3
• Molecular Weight: 440.97 g/mol
• Exact Mass: 440.19
• IUPAC Name: 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)c(C)c2cc1Cl
• InChI: InChI=1S/C25H29ClN2O3/c1-16-12-23-21(13-22(16)26)17(2)24(31-23)25(29)28(15-20-6-5-11-30-20)14-18-7-9-19(10-8-18)27(3)4/h7-10,12-13,20H,5-6,11,14-15H2,1-4H3/t20-/m1/s1
• InChIKey: IHYMYVXTZIQQFX-HXUWFJFHSA-N
• XLogP: 5.59
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide (CID 40776188) is 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)C[C@H]3CCCO3)c(C)c2cc1Cl.

What is the InChIKey of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

The InChIKey is IHYMYVXTZIQQFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-16-12-23-21(13-22(16)26)17(2)24(31-23)25(29)28(15-20-6-5-11-30-20)14-18-7-9-19(10-8-18)27(3)4/h7-10,12-13,20H,5-6,11,14-15H2,1-4H3/t20-/m1/s1.

What are the key properties of 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide?

5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 440.97 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-3,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 40776188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).