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

C29H33N5O — CID 11626891

IUPAC7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCCN4CCCC4)cc3)nnc2c1
InChIInChI=1S/C29H33N5O/c1-20-8-6-9-21(2)27(20)23-18-22(3)28-26(19-23)32-33-29(31-28)30-24-10-12-25(13-11-24)35-17-7-16-34-14-4-5-15-34/h6,8-13,18-19H,4-5,7,14-17H2,1-3H3,(H,30,31,33)
InChIKeyHVKLKXJHEXZHRA-UHFFFAOYSA-N
MW467.62 g/mol
LogP6.23
Rot. Bonds8

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

7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine (PubChem CID 11626891) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound Name7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine
PubChem CID11626891
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCCN4CCCC4)cc3)nnc2c1
InChIInChI=1S/C29H33N5O/c1-20-8-6-9-21(2)27(20)23-18-22(3)28-26(19-23)32-33-29(31-28)30-24-10-12-25(13-11-24)35-17-7-16-34-14-4-5-15-34/h6,8-13,18-19H,4-5,7,14-17H2,1-3H3,(H,30,31,33)
InChIKeyHVKLKXJHEXZHRA-UHFFFAOYSA-N
XLogP6.23
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The IUPAC name of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine (CID 11626891) is 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The canonical SMILES for 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCCN4CCCC4)cc3)nnc2c1.
What is the InChIKey of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine?
The InChIKey is HVKLKXJHEXZHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c1-20-8-6-9-21(2)27(20)23-18-22(3)28-26(19-23)32-33-29(31-28)30-24-10-12-25(13-11-24)35-17-7-16-34-14-4-5-15-34/h6,8-13,18-19H,4-5,7,14-17H2,1-3H3,(H,30,31,33).
What are the key properties of 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine?
7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine has a molecular weight of 467.62 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylphenyl)-5-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 11626891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).