ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

C28H28N6O4 — CID 70097137

About ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (PubChem CID 70097137) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• PubChem CID: 70097137
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)Oc1ccc2[nH]c(CN(C)c3ccc(C#N)cc3)nc2c1C)c1ccccn1
• InChI: InChI=1S/C28H28N6O4/c1-4-37-26(35)14-16-34(25-7-5-6-15-30-25)28(36)38-23-13-12-22-27(19(23)2)32-24(31-22)18-33(3)21-10-8-20(17-29)9-11-21/h5-13,15H,4,14,16,18H2,1-3H3,(H,31,32)
• InChIKey: GRWJJYWKOSYASU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 124.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate (CID 70097137) is ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)Oc1ccc2[nH]c(CN(C)c3ccc(C#N)cc3)nc2c1C)c1ccccn1.

What is the InChIKey of ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

The InChIKey is GRWJJYWKOSYASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-4-37-26(35)14-16-34(25-7-5-6-15-30-25)28(36)38-23-13-12-22-27(19(23)2)32-24(31-22)18-33(3)21-10-8-20(17-29)9-11-21/h5-13,15H,4,14,16,18H2,1-3H3,(H,31,32).

What are the key properties of ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate has a molecular weight of 512.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4-cyano-N-methylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 70097137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).