N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide

C34H36FN3O5 — CID 4221387

About N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4221387) has the molecular formula C34H36FN3O5 and a molecular weight of 585.68 g/mol. Its IUPAC name is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4221387
• Molecular Formula: C34H36FN3O5
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.26
• IUPAC Name: N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
• SMILES: CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H36FN3O5/c1-2-41-19-7-18-37(34(40)28-13-16-31-32(20-28)43-25-42-31)24-33(39)38(22-26-8-4-3-5-9-26)23-30-10-6-17-36(30)21-27-11-14-29(35)15-12-27/h3-6,8-17,20H,2,7,18-19,21-25H2,1H3
• InChIKey: XWOQCUFNBDXFQQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide (CID 4221387) is N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

The InChIKey is XWOQCUFNBDXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O5/c1-2-41-19-7-18-37(34(40)28-13-16-31-32(20-28)43-25-42-31)24-33(39)38(22-26-8-4-3-5-9-26)23-30-10-6-17-36(30)21-27-11-14-29(35)15-12-27/h3-6,8-17,20H,2,7,18-19,21-25H2,1H3.

What are the key properties of N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide?

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 585.68 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4221387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).