[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate

C29H33N5O3 — CID 163846649

About [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate (PubChem CID 163846649) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate
• PubChem CID: 163846649
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C)c(-c2cc(C)c3c(c2)NNC(Nc2ccc(OCCN4CCCC4)cc2)=N3)c1
• InChI: InChI=1S/C29H33N5O3/c1-19-6-9-25(37-21(3)35)18-26(19)22-16-20(2)28-27(17-22)32-33-29(31-28)30-23-7-10-24(11-8-23)36-15-14-34-12-4-5-13-34/h6-11,16-18,32H,4-5,12-15H2,1-3H3,(H2,30,31,33)
• InChIKey: OQTWOEGZGXBNBL-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate?

The IUPAC name of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate (CID 163846649) is [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate.

What is the SMILES notation for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate?

The canonical SMILES for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate is CC(=O)Oc1ccc(C)c(-c2cc(C)c3c(c2)NNC(Nc2ccc(OCCN4CCCC4)cc2)=N3)c1.

What is the InChIKey of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate?

The InChIKey is OQTWOEGZGXBNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19-6-9-25(37-21(3)35)18-26(19)22-16-20(2)28-27(17-22)32-33-29(31-28)30-23-7-10-24(11-8-23)36-15-14-34-12-4-5-13-34/h6-11,16-18,32H,4-5,12-15H2,1-3H3,(H2,30,31,33).

What are the key properties of [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate?

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate has a molecular weight of 499.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2-dihydro-1,2,4-benzotriazin-7-yl]phenyl] acetate is sourced from PubChem (CID 163846649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).