4-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 98405658

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

4-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 98405658) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 4-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: 4-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: 98405658
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 4-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)c3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C32H33ClN4O4/c1-21-6-13-26(17-22(21)2)37-19-29(23-9-14-27(40-3)15-10-23)34-32(37)35-30(38)20-36(18-28-5-4-16-41-28)31(39)24-7-11-25(33)12-8-24/h6-15,17,19,28H,4-5,16,18,20H2,1-3H3,(H,34,35,38)/t28-/m1/s1
• InChIKey: DEUGYUYLYIZNIN-MUUNZHRXSA-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 4-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 4-chloro-N-[2-[[1-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 98405658) is 4-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 4-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 4-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)c3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of 4-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 DEUGYUYLYIZNIN-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c1-21-6-13-26(17-22(21)2)37-19-29(23-9-14-27(40-3)15-10-23)34-32(37)35-30(38)20-36(18-28-5-4-16-41-28)31(39)24-7-11-25(33)12-8-24/h6-15,17,19,28H,4-5,16,18,20H2,1-3H3,(H,34,35,38)/t28-/m1/s1.

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

4-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 4-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 98405658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).