3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol

C28H31N5O3 — CID 46178431

IUPAC3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
SMILESCOc1cc(Nc2nnc3cc(-c4cc(O)ccc4C)cc(C)c3n2)ccc1OCCN1CCCC1
InChIInChI=1S/C28H31N5O3/c1-18-6-8-22(34)17-23(18)20-14-19(2)27-24(15-20)31-32-28(30-27)29-21-7-9-25(26(16-21)35-3)36-13-12-33-10-4-5-11-33/h6-9,14-17,34H,4-5,10-13H2,1-3H3,(H,29,30,32)
InChIKeyFCQKFPHORUPSJK-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.24
Rot. Bonds8

About 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol

3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol (PubChem CID 46178431) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol.

Molecular Properties

Compound Name3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
PubChem CID46178431
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol
SMILESCOc1cc(Nc2nnc3cc(-c4cc(O)ccc4C)cc(C)c3n2)ccc1OCCN1CCCC1
InChIInChI=1S/C28H31N5O3/c1-18-6-8-22(34)17-23(18)20-14-19(2)27-24(15-20)31-32-28(30-27)29-21-7-9-25(26(16-21)35-3)36-13-12-33-10-4-5-11-33/h6-9,14-17,34H,4-5,10-13H2,1-3H3,(H,29,30,32)
InChIKeyFCQKFPHORUPSJK-UHFFFAOYSA-N
XLogP5.24
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-methylpropanoate
CID 143121631
N-[4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 23661629
[4-methyl-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] pyridine-3-carboxylate
CID 149490706
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11526872
4-[[7-(5-hydroxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 143121767
4-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68984683
[4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenyl] 2-aminoacetate
CID 24823233
4-[[7-(6-chloro-3-methoxy-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837749
5-[[7-(2-chloro-5-hydroxyphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
CID 59837731
4-[[7-(5-cyano-2-methylphenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 11713440
4-chloro-3-[6-chloro-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol
CID 11620222
4-chloro-3-[5-methyl-3-(4-pyrrolidin-1-ylbutylamino)-1,2,4-benzotriazin-7-yl]phenol;2,2,2-trifluoroacetic acid
CID 68981976

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol?
The IUPAC name of 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol (CID 46178431) is 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol.
What is the SMILES notation for 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol?
The canonical SMILES for 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol is COc1cc(Nc2nnc3cc(-c4cc(O)ccc4C)cc(C)c3n2)ccc1OCCN1CCCC1.
What is the InChIKey of 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol?
The InChIKey is FCQKFPHORUPSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18-6-8-22(34)17-23(18)20-14-19(2)27-24(15-20)31-32-28(30-27)29-21-7-9-25(26(16-21)35-3)36-13-12-33-10-4-5-11-33/h6-9,14-17,34H,4-5,10-13H2,1-3H3,(H,29,30,32).
What are the key properties of 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol?
3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol has a molecular weight of 485.59 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]-5-methyl-1,2,4-benzotriazin-7-yl]-4-methylphenol is sourced from PubChem (CID 46178431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).