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

C27H38BrN3O3 — CID 4673960

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide (PubChem CID 4673960) has the molecular formula C27H38BrN3O3 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
• PubChem CID: 4673960
• Molecular Formula: C27H38BrN3O3
• Molecular Weight: 532.52 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide
• SMILES: CCCC(=O)N(CCOC)CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1
• InChI: InChI=1S/C27H38BrN3O3/c1-3-8-26(32)30(17-18-34-2)21-27(33)31(24-9-5-4-6-10-24)20-25-11-7-16-29(25)19-22-12-14-23(28)15-13-22/h7,11-16,24H,3-6,8-10,17-21H2,1-2H3
• InChIKey: SHZXVKMSNIXXKP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)butanamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide (CID 4673960) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide.

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

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide is CCCC(=O)N(CCOC)CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1.

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

The InChIKey is SHZXVKMSNIXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN3O3/c1-3-8-26(32)30(17-18-34-2)21-27(33)31(24-9-5-4-6-10-24)20-25-11-7-16-29(25)19-22-12-14-23(28)15-13-22/h7,11-16,24H,3-6,8-10,17-21H2,1-2H3.

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

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanamide has a molecular weight of 532.52 g/mol, XLogP of 5.24, 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)butanamide is sourced from PubChem (CID 4673960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).