N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide

C34H52ClN3O2 — CID 42664024

About N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide

N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide (PubChem CID 42664024) has the molecular formula C34H52ClN3O2 and a molecular weight of 570.26 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
• PubChem CID: 42664024
• Molecular Formula: C34H52ClN3O2
• Molecular Weight: 570.26 g/mol
• Exact Mass: 569.37
• IUPAC Name: N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
• SMILES: CCCCCCCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(C)CC
• InChI: InChI=1S/C34H52ClN3O2/c1-4-6-7-8-9-10-14-23-33(39)37(28(3)5-2)27-34(40)38(30-19-12-11-13-20-30)26-31-21-17-24-36(31)25-29-18-15-16-22-32(29)35/h15-18,21-22,24,28,30H,4-14,19-20,23,25-27H2,1-3H3
• InChIKey: WCAZLLCYNZUDAE-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.26
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide?

The IUPAC name of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide (CID 42664024) is N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide.

What is the SMILES notation for N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide?

The canonical SMILES for N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide is CCCCCCCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(C)CC.

What is the InChIKey of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide?

The InChIKey is WCAZLLCYNZUDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52ClN3O2/c1-4-6-7-8-9-10-14-23-33(39)37(28(3)5-2)27-34(40)38(30-19-12-11-13-20-30)26-31-21-17-24-36(31)25-29-18-15-16-22-32(29)35/h15-18,21-22,24,28,30H,4-14,19-20,23,25-27H2,1-3H3.

What are the key properties of N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide?

N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide has a molecular weight of 570.26 g/mol, XLogP of 8.62, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide is sourced from PubChem (CID 42664024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).