4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide

C30H32ClN5O4 — CID 42827162

About 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide

4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 42827162) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 42827162
• Molecular Formula: C30H32ClN5O4
• Molecular Weight: 562.07 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CCN(C)C)C(=O)c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C30H32ClN5O4/c1-34(2)16-17-35(29(38)22-10-12-23(31)13-11-22)20-28(37)33-30-32-25(21-8-6-5-7-9-21)19-36(30)24-14-15-26(39-3)27(18-24)40-4/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,33,37)
• InChIKey: PYMFSWZZYALACK-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.07
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 42827162) is 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide is COc1ccc(-n2cc(-c3ccccc3)nc2NC(=O)CN(CCN(C)C)C(=O)c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is PYMFSWZZYALACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-34(2)16-17-35(29(38)22-10-12-23(31)13-11-22)20-28(37)33-30-32-25(21-8-6-5-7-9-21)19-36(30)24-14-15-26(39-3)27(18-24)40-4/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,33,37).

What are the key properties of 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide?

4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 562.07 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 42827162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).