7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine

C29H34N6O — CID 11634416

IUPAC7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1
InChIInChI=1S/C29H34N6O/c1-20-6-5-7-21(2)27(20)23-18-22(3)28-26(19-23)32-33-29(31-28)30-24-8-10-25(11-9-24)36-17-16-35-14-12-34(4)13-15-35/h5-11,18-19H,12-17H2,1-4H3,(H,30,31,33)
InChIKeyLRRYSZJODUIJIM-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.99
Rot. Bonds7

About 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine

7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 11634416) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID11634416
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1
InChIInChI=1S/C29H34N6O/c1-20-6-5-7-21(2)27(20)23-18-22(3)28-26(19-23)32-33-29(31-28)30-24-8-10-25(11-9-24)36-17-16-35-14-12-34(4)13-15-35/h5-11,18-19H,12-17H2,1-4H3,(H,30,31,33)
InChIKeyLRRYSZJODUIJIM-UHFFFAOYSA-N
XLogP4.99
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine (CID 11634416) is 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCN(C)CC4)cc3)nnc2c1.
What is the InChIKey of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is LRRYSZJODUIJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-20-6-5-7-21(2)27(20)23-18-22(3)28-26(19-23)32-33-29(31-28)30-24-8-10-25(11-9-24)36-17-16-35-14-12-34(4)13-15-35/h5-11,18-19H,12-17H2,1-4H3,(H,30,31,33).
What are the key properties of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine?
7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 482.63 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-5-methyl-N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11634416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).