N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C30H32N2O8 — CID 98183190

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 98183190) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 98183190
• Molecular Formula: C30H32N2O8
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H32N2O8/c1-3-36-14-4-13-31-29(33)28(21-6-9-23(35-2)10-7-21)32(17-20-5-11-24-26(15-20)39-18-37-24)30(34)22-8-12-25-27(16-22)40-19-38-25/h5-12,15-16,28H,3-4,13-14,17-19H2,1-2H3,(H,31,33)/t28-/m1/s1
• InChIKey: QXEPFRUWIVBILM-MUUNZHRXSA-N
• XLogP: 4.08
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 98183190) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is QXEPFRUWIVBILM-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-3-36-14-4-13-31-29(33)28(21-6-9-23(35-2)10-7-21)32(17-20-5-11-24-26(15-20)39-18-37-24)30(34)22-8-12-25-27(16-22)40-19-38-25/h5-12,15-16,28H,3-4,13-14,17-19H2,1-2H3,(H,31,33)/t28-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 98183190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).