ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate

C31H45N5O5 — CID 158206366

About ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate

ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate (PubChem CID 158206366) has the molecular formula C31H45N5O5 and a molecular weight of 567.73 g/mol. Its IUPAC name is ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate.

Molecular Properties

• Compound Name: ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate
• PubChem CID: 158206366
• Molecular Formula: C31H45N5O5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.34
• IUPAC Name: ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate
• SMILES: CC.CC.CNC(CC(=O)OC)c1cccc2c1nc(C)n2C.COC(=O)CC(=O)c1cccc2c1nc(C)n2C
• InChI: InChI=1S/C14H19N3O2.C13H14N2O3.2C2H6/c1-9-16-14-10(6-5-7-12(14)17(9)3)11(15-2)8-13(18)19-4;1-8-14-13-9(11(16)7-12(17)18-3)5-4-6-10(13)15(8)2;2*1-2/h5-7,11,15H,8H2,1-4H3;4-6H,7H2,1-3H3;2*1-2H3
• InChIKey: GBNSYHFXXGOSRI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate?

The IUPAC name of ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate (CID 158206366) is ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate.

What is the SMILES notation for ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate?

The canonical SMILES for ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate is CC.CC.CNC(CC(=O)OC)c1cccc2c1nc(C)n2C.COC(=O)CC(=O)c1cccc2c1nc(C)n2C.

What is the InChIKey of ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate?

The InChIKey is GBNSYHFXXGOSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C13H14N2O3.2C2H6/c1-9-16-14-10(6-5-7-12(14)17(9)3)11(15-2)8-13(18)19-4;1-8-14-13-9(11(16)7-12(17)18-3)5-4-6-10(13)15(8)2;2*1-2/h5-7,11,15H,8H2,1-4H3;4-6H,7H2,1-3H3;2*1-2H3.

What are the key properties of ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate?

ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate has a molecular weight of 567.73 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-(methylamino)propanoate;methyl 3-(1,2-dimethylbenzimidazol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 158206366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).