5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide

C27H33N5O5 — CID 141452215

About 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide

5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide (PubChem CID 141452215) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide
• PubChem CID: 141452215
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide
• SMILES: CCOc1cc(CNC(=O)Nc2ccc(OCC)c(C(=O)Nc3cccc(C)n3)c2)c(OCC)cc1N
• InChI: InChI=1S/C27H33N5O5/c1-5-35-22-12-11-19(14-20(22)26(33)32-25-10-8-9-17(4)30-25)31-27(34)29-16-18-13-24(37-7-3)21(28)15-23(18)36-6-2/h8-15H,5-7,16,28H2,1-4H3,(H2,29,31,34)(H,30,32,33)
• InChIKey: YELUAVJZYSHGCG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 136.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide?

The IUPAC name of 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide (CID 141452215) is 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide is CCOc1cc(CNC(=O)Nc2ccc(OCC)c(C(=O)Nc3cccc(C)n3)c2)c(OCC)cc1N.

What is the InChIKey of 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide?

The InChIKey is YELUAVJZYSHGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-5-35-22-12-11-19(14-20(22)26(33)32-25-10-8-9-17(4)30-25)31-27(34)29-16-18-13-24(37-7-3)21(28)15-23(18)36-6-2/h8-15H,5-7,16,28H2,1-4H3,(H2,29,31,34)(H,30,32,33).

What are the key properties of 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide?

5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide has a molecular weight of 507.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-amino-2,5-diethoxyphenyl)methylcarbamoylamino]-2-ethoxy-N-(6-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 141452215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).