N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide

C33H45N3O3 — CID 42777045

About N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide (PubChem CID 42777045) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide
• PubChem CID: 42777045
• Molecular Formula: C33H45N3O3
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.35
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide
• SMILES: CCCCOc1ccc(C(=O)N(CCC)CC(=O)N(Cc2cccn2Cc2ccccc2C)C(C)CC)cc1
• InChI: InChI=1S/C33H45N3O3/c1-6-9-22-39-31-18-16-28(17-19-31)33(38)35(20-7-2)25-32(37)36(27(5)8-3)24-30-15-12-21-34(30)23-29-14-11-10-13-26(29)4/h10-19,21,27H,6-9,20,22-25H2,1-5H3
• InChIKey: LPCUCFWVDJHSNO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide (CID 42777045) is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide is CCCCOc1ccc(C(=O)N(CCC)CC(=O)N(Cc2cccn2Cc2ccccc2C)C(C)CC)cc1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide?

The InChIKey is LPCUCFWVDJHSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-6-9-22-39-31-18-16-28(17-19-31)33(38)35(20-7-2)25-32(37)36(27(5)8-3)24-30-15-12-21-34(30)23-29-14-11-10-13-26(29)4/h10-19,21,27H,6-9,20,22-25H2,1-5H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide?

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide has a molecular weight of 531.74 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butoxy-N-propylbenzamide is sourced from PubChem (CID 42777045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).