2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C32H33ClN4O4 — CID 98405670

About 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 98405670) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98405670
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: COc1ccc(-c2cn(-c3ccc(C)c(C)c3)c(NC(=O)CN(C[C@H]3CCCO3)C(=O)c3ccccc3Cl)n2)cc1
• InChI: InChI=1S/C32H33ClN4O4/c1-21-10-13-24(17-22(21)2)37-19-29(23-11-14-25(40-3)15-12-23)34-32(37)35-30(38)20-36(18-26-7-6-16-41-26)31(39)27-8-4-5-9-28(27)33/h4-5,8-15,17,19,26H,6-7,16,18,20H2,1-3H3,(H,34,35,38)/t26-/m1/s1
• InChIKey: KSIQCOPQGYRTNP-AREMUKBSSA-N
• XLogP: 6.08
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98405670) is 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1ccc(-c2cn(-c3ccc(C)c(C)c3)c(NC(=O)CN(C[C@H]3CCCO3)C(=O)c3ccccc3Cl)n2)cc1.

What is the InChIKey of 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is KSIQCOPQGYRTNP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c1-21-10-13-24(17-22(21)2)37-19-29(23-11-14-25(40-3)15-12-23)34-32(37)35-30(38)20-36(18-26-7-6-16-41-26)31(39)27-8-4-5-9-28(27)33/h4-5,8-15,17,19,26H,6-7,16,18,20H2,1-3H3,(H,34,35,38)/t26-/m1/s1.

What are the key properties of 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 573.09 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).