N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide

C33H42BrN3O3 — CID 5132299

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide (PubChem CID 5132299) has the molecular formula C33H42BrN3O3 and a molecular weight of 608.62 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
• PubChem CID: 5132299
• Molecular Formula: C33H42BrN3O3
• Molecular Weight: 608.62 g/mol
• Exact Mass: 607.24
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
• SMILES: CCc1ccc(C(=O)N(CCCOC)CC(=O)N(Cc2cccn2Cc2ccc(Br)cc2)C2CCCCC2)cc1
• InChI: InChI=1S/C33H42BrN3O3/c1-3-26-12-16-28(17-13-26)33(39)36(21-8-22-40-2)25-32(38)37(30-9-5-4-6-10-30)24-31-11-7-20-35(31)23-27-14-18-29(34)19-15-27/h7,11-20,30H,3-6,8-10,21-25H2,1-2H3
• InChIKey: UPWHTOSFSWHFAA-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
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-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide (CID 5132299) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide is CCc1ccc(C(=O)N(CCCOC)CC(=O)N(Cc2cccn2Cc2ccc(Br)cc2)C2CCCCC2)cc1.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide?

The InChIKey is UPWHTOSFSWHFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42BrN3O3/c1-3-26-12-16-28(17-13-26)33(39)36(21-8-22-40-2)25-32(38)37(30-9-5-4-6-10-30)24-31-11-7-20-35(31)23-27-14-18-29(34)19-15-27/h7,11-20,30H,3-6,8-10,21-25H2,1-2H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide has a molecular weight of 608.62 g/mol, XLogP of 6.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 5132299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).