7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

C27H29N5O — CID 11524973

IUPAC7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIInChI=1S/C27H29N5O/c1-19-6-5-7-20(2)26(19)21-8-13-24-25(18-21)30-31-27(29-24)28-22-9-11-23(12-10-22)33-17-16-32-14-3-4-15-32/h5-13,18H,3-4,14-17H2,1-2H3,(H,28,29,31)
InChIKeyFHBKZYNVNRKEKF-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.53
Rot. Bonds7

About 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine

7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 11524973) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID11524973
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
InChIInChI=1S/C27H29N5O/c1-19-6-5-7-20(2)26(19)21-8-13-24-25(18-21)30-31-27(29-24)28-22-9-11-23(12-10-22)33-17-16-32-14-3-4-15-32/h5-13,18H,3-4,14-17H2,1-2H3,(H,28,29,31)
InChIKeyFHBKZYNVNRKEKF-UHFFFAOYSA-N
XLogP5.53
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine with MolForge

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Related Compounds

TG-100435
CID 11562302
4-Chloro-3-(5-methyl-3-((4-(2-pyrrolidin-1-ylethoxy)phenyl)amino)-1,2,4-benzotriazin-7-yl)phenol
CID 11712625
7-(2,6-dimethylphenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine
CID 11719421
[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-(4-methylpiperazin-1-yl)benzimidazol-2-yl]cyanamide
CID 87361539
N-(4-{[2-(dimethylamino)ethyl]oxy}-phenyl)-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11372661
7-(2,6-dimethylphenyl)-N-(4-ethoxyphenyl)-5-methylbenzo[e][1,2,4]triazin-3-amine
CID 11501879
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
N-(3-(2-(diethylamino)ethoxy)phenyl)-7-(2,6-dimethylphenyl)-5-methylbenzo[e][1,2,4]triazin-3-amine
CID 11712202
Acetic acid 4-chloro-3-{5-methyl-3-[4-(2-pyrrolidin-1-yl-ethoxy)-phenylamino]-benzo[1,2,4]triazin-7-yl}-phenyl ester
CID 16040367

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 11524973) is 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1ccc2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1.
What is the InChIKey of 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is FHBKZYNVNRKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19-6-5-7-20(2)26(19)21-8-13-24-25(18-21)30-31-27(29-24)28-22-9-11-23(12-10-22)33-17-16-32-14-3-4-15-32/h5-13,18H,3-4,14-17H2,1-2H3,(H,28,29,31).
What are the key properties of 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine?
7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 439.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11524973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).