N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

C32H38BrN3O3 — CID 3891754

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (PubChem CID 3891754) has the molecular formula C32H38BrN3O3 and a molecular weight of 592.58 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
• PubChem CID: 3891754
• Molecular Formula: C32H38BrN3O3
• Molecular Weight: 592.58 g/mol
• Exact Mass: 591.21
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
• SMILES: COCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C32H38BrN3O3/c1-39-22-21-35(31(37)19-16-26-9-4-2-5-10-26)25-32(38)36(29-11-6-3-7-12-29)24-30-13-8-20-34(30)23-27-14-17-28(33)18-15-27/h2,4-5,8-10,13-20,29H,3,6-7,11-12,21-25H2,1H3
• InChIKey: VADZOZXCGYYZAE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide (CID 3891754) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is COCCN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

The InChIKey is VADZOZXCGYYZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN3O3/c1-39-22-21-35(31(37)19-16-26-9-4-2-5-10-26)25-32(38)36(29-11-6-3-7-12-29)24-30-13-8-20-34(30)23-27-14-17-28(33)18-15-27/h2,4-5,8-10,13-20,29H,3,6-7,11-12,21-25H2,1H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide has a molecular weight of 592.58 g/mol, XLogP of 6.15, 12 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]-N-(2-methoxyethyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 3891754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).