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

C28H33N5O — CID 11712202

IUPACN-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCCN(CC)CCOc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIInChI=1S/C28H33N5O/c1-6-33(7-2)14-15-34-24-13-9-12-23(18-24)29-28-30-27-21(5)16-22(17-25(27)31-32-28)26-19(3)10-8-11-20(26)4/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,29,30,32)
InChIKeyFIHAXQZQWYILHF-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.08
Rot. Bonds9

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

N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 11712202) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID11712202
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC NameN-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCCN(CC)CCOc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1
InChIInChI=1S/C28H33N5O/c1-6-33(7-2)14-15-34-24-13-9-12-23(18-24)29-28-30-27-21(5)16-22(17-25(27)31-32-28)26-19(3)10-8-11-20(26)4/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,29,30,32)
InChIKeyFIHAXQZQWYILHF-UHFFFAOYSA-N
XLogP6.08
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

TG-100435
CID 11562302
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11719421
7-(2,6-dimethylphenyl)-N-(4-ethoxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-amine
CID 11501879
7-(2,6-dimethylphenyl)-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11524973
7-(2,6-dimethylphenyl)-5-methyl-N-(3-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11554258
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(3-(pyrrolidin-1-yl)propoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11626891
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11634416
N-(4-(2-(diethylamino)ethoxy)phenyl)-7-(2,6-dimethylphenyl)-5-methylbenzo[e][1,2,4]triazin-3-amine
CID 11691040
7-(2,6-dichlorophenyl)-5-methyl-N-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]-1,2,4-benzotriazin-3-amine
CID 16664354
7-(2-chloro-5-methoxyphenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 24822918
5-methyl-7-phenyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 24823072
7-(2-chlorophenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 24823073

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 11712202) is N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is CCN(CC)CCOc1cccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)c1.
What is the InChIKey of N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is FIHAXQZQWYILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-6-33(7-2)14-15-34-24-13-9-12-23(18-24)29-28-30-27-21(5)16-22(17-25(27)31-32-28)26-19(3)10-8-11-20(26)4/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,29,30,32).
What are the key properties of N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 455.61 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethylamino)ethoxy]phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11712202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).