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

C29H32N4O — CID 59837783

IUPACN-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCC4CCCC4)cc3)nnc2c1
InChIInChI=1S/C29H32N4O/c1-19-7-6-8-20(2)27(19)23-17-21(3)28-26(18-23)32-33-29(31-28)30-24-11-13-25(14-12-24)34-16-15-22-9-4-5-10-22/h6-8,11-14,17-18,22H,4-5,9-10,15-16H2,1-3H3,(H,30,31,33)
InChIKeyNCDVMWSJHOBWBM-UHFFFAOYSA-N
MW452.60 g/mol
LogP7.32
Rot. Bonds7

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

N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (PubChem CID 59837783) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.

Molecular Properties

Compound NameN-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
PubChem CID59837783
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC NameN-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine
SMILESCc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCC4CCCC4)cc3)nnc2c1
InChIInChI=1S/C29H32N4O/c1-19-7-6-8-20(2)27(19)23-17-21(3)28-26(18-23)32-33-29(31-28)30-24-11-13-25(14-12-24)34-16-15-22-9-4-5-10-22/h6-8,11-14,17-18,22H,4-5,9-10,15-16H2,1-3H3,(H,30,31,33)
InChIKeyNCDVMWSJHOBWBM-UHFFFAOYSA-N
XLogP7.32
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The IUPAC name of N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine (CID 59837783) is N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine.
What is the SMILES notation for N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The canonical SMILES for N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCC4CCCC4)cc3)nnc2c1.
What is the InChIKey of N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
The InChIKey is NCDVMWSJHOBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-19-7-6-8-20(2)27(19)23-17-21(3)28-26(18-23)32-33-29(31-28)30-24-11-13-25(14-12-24)34-16-15-22-9-4-5-10-22/h6-8,11-14,17-18,22H,4-5,9-10,15-16H2,1-3H3,(H,30,31,33).
What are the key properties of N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine?
N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine has a molecular weight of 452.60 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclopentylethoxy)phenyl]-7-(2,6-dimethylphenyl)-5-methyl-1,2,4-benzotriazin-3-amine is sourced from PubChem (CID 59837783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).