N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C32H40N2O4 — CID 110072462

About N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072462) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• PubChem CID: 110072462
• Molecular Formula: C32H40N2O4
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.30
• IUPAC Name: N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
• SMILES: CCOc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC(C)C)CCOCCO3)cc1
• InChI: InChI=1S/C32H40N2O4/c1-4-37-30-11-8-25(9-12-30)21-33-32(35)28-10-13-31-29(20-28)19-26-6-5-7-27(18-26)23-34(22-24(2)3)14-15-36-16-17-38-31/h5-13,18,20,24H,4,14-17,19,21-23H2,1-3H3,(H,33,35)
• InChIKey: JRPAGBAQOYBGSH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The IUPAC name of N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072462) is N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CCOc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC(C)C)CCOCCO3)cc1.

What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

The InChIKey is JRPAGBAQOYBGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-4-37-30-11-8-25(9-12-30)21-33-32(35)28-10-13-31-29(20-28)19-26-6-5-7-27(18-26)23-34(22-24(2)3)14-15-36-16-17-38-31/h5-13,18,20,24H,4,14-17,19,21-23H2,1-3H3,(H,33,35).

What are the key properties of N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?

N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxyphenyl)methyl]-15-(2-methylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).