N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide

C33H35N3O2 — CID 42777086

About N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide (PubChem CID 42777086) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
• PubChem CID: 42777086
• Molecular Formula: C33H35N3O2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.27
• IUPAC Name: N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(CC)cc1
• InChI: InChI=1S/C33H35N3O2/c1-3-21-35(33(38)30-19-17-27(4-2)18-20-30)26-32(37)36(24-29-14-9-6-10-15-29)25-31-16-11-22-34(31)23-28-12-7-5-8-13-28/h3,5-20,22H,1,4,21,23-26H2,2H3
• InChIKey: FPGLOANUKTVGLN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide?

The IUPAC name of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide (CID 42777086) is N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide.

What is the SMILES notation for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide?

The canonical SMILES for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1)C(=O)c1ccc(CC)cc1.

What is the InChIKey of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide?

The InChIKey is FPGLOANUKTVGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-3-21-35(33(38)30-19-17-27(4-2)18-20-30)26-32(37)36(24-29-14-9-6-10-15-29)25-31-16-11-22-34(31)23-28-12-7-5-8-13-28/h3,5-20,22H,1,4,21,23-26H2,2H3.

What are the key properties of N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide?

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide has a molecular weight of 505.66 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 42777086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).