N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide

C32H40ClN3O2 — CID 5034509

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 5034509) has the molecular formula C32H40ClN3O2 and a molecular weight of 534.14 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
• PubChem CID: 5034509
• Molecular Formula: C32H40ClN3O2
• Molecular Weight: 534.14 g/mol
• Exact Mass: 533.28
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)CC(C)C)cc1
• InChI: InChI=1S/C32H40ClN3O2/c1-24(2)20-35(32(38)26-17-15-25(3)16-18-26)23-31(37)36(28-11-5-4-6-12-28)22-29-13-9-19-34(29)21-27-10-7-8-14-30(27)33/h7-10,13-19,24,28H,4-6,11-12,20-23H2,1-3H3
• InChIKey: XCGNILPOQOCALE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.14
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide (CID 5034509) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)CC(C)C)cc1.

What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

The InChIKey is XCGNILPOQOCALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O2/c1-24(2)20-35(32(38)26-17-15-25(3)16-18-26)23-31(37)36(28-11-5-4-6-12-28)22-29-13-9-19-34(29)21-27-10-7-8-14-30(27)33/h7-10,13-19,24,28H,4-6,11-12,20-23H2,1-3H3.

What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide?

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 534.14 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5034509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).