N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide

C32H43BrN4O3 — CID 3638680

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide (PubChem CID 3638680) has the molecular formula C32H43BrN4O3 and a molecular weight of 611.63 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
• PubChem CID: 3638680
• Molecular Formula: C32H43BrN4O3
• Molecular Weight: 611.63 g/mol
• Exact Mass: 610.25
• IUPAC Name: N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide
• SMILES: CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C32H43BrN4O3/c1-5-7-18-36(23-29-13-9-19-35(29)22-27-14-16-28(33)17-15-27)30(38)24-37(20-10-21-40-6-2)32(39)34-31-25(3)11-8-12-26(31)4/h8-9,11-17,19H,5-7,10,18,20-24H2,1-4H3,(H,34,39)
• InChIKey: BUVUSXFZJXOPPF-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
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-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide?

The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide (CID 3638680) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide.

What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide?

The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide is CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCOCC)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide?

The InChIKey is BUVUSXFZJXOPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN4O3/c1-5-7-18-36(23-29-13-9-19-35(29)22-27-14-16-28(33)17-15-27)30(38)24-37(20-10-21-40-6-2)32(39)34-31-25(3)11-8-12-26(31)4/h8-9,11-17,19H,5-7,10,18,20-24H2,1-4H3,(H,34,39).

What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide?

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide has a molecular weight of 611.63 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]acetamide is sourced from PubChem (CID 3638680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).