N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide

C29H34N6O2 — CID 67878356

About N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide (PubChem CID 67878356) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
• PubChem CID: 67878356
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(-c3ccc(N4C=C(C)NN4)cc3C)cc2)cc1N1CCN(C)CC1
• InChI: InChI=1S/C29H34N6O2/c1-20-17-25(35-19-21(2)31-32-35)10-11-26(20)22-5-7-23(8-6-22)29(36)30-24-9-12-28(37-4)27(18-24)34-15-13-33(3)14-16-34/h5-12,17-19,31-32H,13-16H2,1-4H3,(H,30,36)
• InChIKey: HJWWZMVMVXFYQY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 72.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide?

The IUPAC name of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide (CID 67878356) is N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide.

What is the SMILES notation for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide?

The canonical SMILES for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(N4C=C(C)NN4)cc3C)cc2)cc1N1CCN(C)CC1.

What is the InChIKey of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide?

The InChIKey is HJWWZMVMVXFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-20-17-25(35-19-21(2)31-32-35)10-11-26(20)22-5-7-23(8-6-22)29(36)30-24-9-12-28(37-4)27(18-24)34-15-13-33(3)14-16-34/h5-12,17-19,31-32H,13-16H2,1-4H3,(H,30,36).

What are the key properties of N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide?

N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide has a molecular weight of 498.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2-dihydrotriazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 67878356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).