N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide

C27H35N5O5 — CID 123817253

About N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide

N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide (PubChem CID 123817253) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide
• PubChem CID: 123817253
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide
• SMILES: C/N=C1\C(c2nc3ccccc3[nH]2)COCC(C)(CCNC(=O)COC)N1c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C27H35N5O5/c1-27(10-11-29-24(33)16-34-3)17-37-15-21(25-30-22-8-6-7-9-23(22)31-25)26(28-2)32(27)18-12-19(35-4)14-20(13-18)36-5/h6-9,12-14,21H,10-11,15-17H2,1-5H3,(H,29,33)(H,30,31)/b28-26+
• InChIKey: WMCMUCWTYIXAFK-BYCLXTJYSA-N
• XLogP: 3.14
• TPSA: 110.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide?

The IUPAC name of N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide (CID 123817253) is N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide is C/N=C1\C(c2nc3ccccc3[nH]2)COCC(C)(CCNC(=O)COC)N1c1cc(OC)cc(OC)c1.

What is the InChIKey of N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide?

The InChIKey is WMCMUCWTYIXAFK-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-27(10-11-29-24(33)16-34-3)17-37-15-21(25-30-22-8-6-7-9-23(22)31-25)26(28-2)32(27)18-12-19(35-4)14-20(13-18)36-5/h6-9,12-14,21H,10-11,15-17H2,1-5H3,(H,29,33)(H,30,31)/b28-26+.

What are the key properties of N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide?

N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide has a molecular weight of 509.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide is sourced from PubChem (CID 123817253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).