3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide

C32H37N5O2 — CID 146899896

About 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide

3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide (PubChem CID 146899896) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide
• PubChem CID: 146899896
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide
• SMILES: CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(CN(C)C)cc2)cc(N(C)c2ccc(N)cc2)c1C
• InChI: InChI=1S/C32H37N5O2/c1-20-15-21(2)35-32(39)29(20)18-34-31(38)28-16-25(24-9-7-23(8-10-24)19-36(4)5)17-30(22(28)3)37(6)27-13-11-26(33)12-14-27/h7-17,29H,18-19,33H2,1-6H3,(H,34,38)
• InChIKey: OVROARWNWVMOMX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?

The IUPAC name of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide (CID 146899896) is 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide.

What is the SMILES notation for 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?

The canonical SMILES for 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(CN(C)C)cc2)cc(N(C)c2ccc(N)cc2)c1C.

What is the InChIKey of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?

The InChIKey is OVROARWNWVMOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-20-15-21(2)35-32(39)29(20)18-34-31(38)28-16-25(24-9-7-23(8-10-24)19-36(4)5)17-30(22(28)3)37(6)27-13-11-26(33)12-14-27/h7-17,29H,18-19,33H2,1-6H3,(H,34,38).

What are the key properties of 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide?

3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-N-methylanilino)-5-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 146899896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).