N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide

C32H43N7O2 — CID 58861486

About N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide

N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide (PubChem CID 58861486) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide
• PubChem CID: 58861486
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• IUPAC Name: N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide
• SMILES: COc1c(CN(C)CCN(C)C)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(c3cccnc3)NN2)c1
• InChI: InChI=1S/C32H43N7O2/c1-22-11-12-23(17-29(22)39-21-28(35-36-39)24-10-9-13-33-19-24)31(40)34-27-18-26(32(2,3)4)16-25(30(27)41-8)20-38(7)15-14-37(5)6/h9-13,16-19,21,35-36H,14-15,20H2,1-8H3,(H,34,40)
• InChIKey: LQEKGHPAVLYKIN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?

The IUPAC name of N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide (CID 58861486) is N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?

The canonical SMILES for N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide is COc1c(CN(C)CCN(C)C)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N2C=C(c3cccnc3)NN2)c1.

What is the InChIKey of N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?

The InChIKey is LQEKGHPAVLYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O2/c1-22-11-12-23(17-29(22)39-21-28(35-36-39)24-10-9-13-33-19-24)31(40)34-27-18-26(32(2,3)4)16-25(30(27)41-8)20-38(7)15-14-37(5)6/h9-13,16-19,21,35-36H,14-15,20H2,1-8H3,(H,34,40).

What are the key properties of N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide?

N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide has a molecular weight of 557.74 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-4-methyl-3-(5-pyridin-3-yl-1,2-dihydrotriazol-3-yl)benzamide is sourced from PubChem (CID 58861486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).