N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide

C32H40ClN3O2 — CID 4261935

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide (PubChem CID 4261935) 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-ethyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
• PubChem CID: 4261935
• 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-ethyl-N-propan-2-ylbenzamide
• SMILES: CCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)C(C)C)cc1
• InChI: InChI=1S/C32H40ClN3O2/c1-4-25-16-18-26(19-17-25)32(38)35(24(2)3)23-31(37)36(28-12-6-5-7-13-28)22-29-14-10-20-34(29)21-27-11-8-9-15-30(27)33/h8-11,14-20,24,28H,4-7,12-13,21-23H2,1-3H3
• InChIKey: OOWNHNMFMGSYPI-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-ethyl-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide (CID 4261935) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide is CCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CCCCC2)C(C)C)cc1.

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

The InChIKey is OOWNHNMFMGSYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O2/c1-4-25-16-18-26(19-17-25)32(38)35(24(2)3)23-31(37)36(28-12-6-5-7-13-28)22-29-14-10-20-34(29)21-27-11-8-9-15-30(27)33/h8-11,14-20,24,28H,4-7,12-13,21-23H2,1-3H3.

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

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide 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-ethyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 4261935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).