5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide

C30H38N6O2 — CID 171109184

About 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide

5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide (PubChem CID 171109184) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide
• PubChem CID: 171109184
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide
• SMILES: Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(C)C)c2)c1
• InChI: InChI=1S/C30H38N6O2/c1-20(2)36-19-27(17-32-36)25-13-23(12-24(14-25)26-16-31-35(7)18-26)22(4)33-30(37)29-15-28(9-8-21(29)3)38-11-10-34(5)6/h8-9,12-20,22H,10-11H2,1-7H3,(H,33,37)/t22-/m1/s1
• InChIKey: LTEWJTZEESPYMK-JOCHJYFZSA-N
• XLogP: 5.27
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide?

The IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide (CID 171109184) is 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide.

What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide?

The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide is Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cnn(C(C)C)c2)c1.

What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide?

The InChIKey is LTEWJTZEESPYMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-20(2)36-19-27(17-32-36)25-13-23(12-24(14-25)26-16-31-35(7)18-26)22(4)33-30(37)29-15-28(9-8-21(29)3)38-11-10-34(5)6/h8-9,12-20,22H,10-11H2,1-7H3,(H,33,37)/t22-/m1/s1.

What are the key properties of 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide?

5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 171109184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).