6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride

C23H27ClF3N5O3 — CID 67300974

IUPAC6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3cccc(OC(F)(F)F)c3)nnnc2cc1OCCCN1CCCCC1.Cl
InChIInChI=1S/C23H26F3N5O3.ClH/c1-32-20-14-18-19(15-21(20)33-12-6-11-31-9-3-2-4-10-31)28-30-29-22(18)27-16-7-5-8-17(13-16)34-23(24,25)26;/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,27,28,29);1H
InChIKeyVRLQXJDQYKSKMQ-UHFFFAOYSA-N
MW513.95 g/mol
LogP5.35
Rot. Bonds9

About 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride

6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride (PubChem CID 67300974) has the molecular formula C23H27ClF3N5O3 and a molecular weight of 513.95 g/mol. Its IUPAC name is 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride
PubChem CID67300974
Molecular FormulaC23H27ClF3N5O3
Molecular Weight513.95 g/mol
Exact Mass513.18
IUPAC Name6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3cccc(OC(F)(F)F)c3)nnnc2cc1OCCCN1CCCCC1.Cl
InChIInChI=1S/C23H26F3N5O3.ClH/c1-32-20-14-18-19(15-21(20)33-12-6-11-31-9-3-2-4-10-31)28-30-29-22(18)27-16-7-5-8-17(13-16)34-23(24,25)26;/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,27,28,29);1H
InChIKeyVRLQXJDQYKSKMQ-UHFFFAOYSA-N
XLogP5.35
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67301088
7-butoxy-6-methoxy-N-phenyl-1,2,3-benzotriazin-4-amine
CID 25059452
7-(3-chloropropoxy)-N-(3,5-difluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67301345
7-butoxy-N-(4-fluorophenyl)-6-methoxy-1,2,3-benzotriazin-4-amine
CID 67300948
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
7-methoxy-6-(3-morpholin-4-ylpropoxy)-N-pyridin-3-ylquinazolin-4-amine
CID 151014604
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738
2-methoxy-N-methyl-3-(3-piperidin-1-ylpropoxy)acridin-9-amine
CID 130345795
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride?
The IUPAC name of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride (CID 67300974) is 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride.
What is the SMILES notation for 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride?
The canonical SMILES for 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride is COc1cc2c(Nc3cccc(OC(F)(F)F)c3)nnnc2cc1OCCCN1CCCCC1.Cl.
What is the InChIKey of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride?
The InChIKey is VRLQXJDQYKSKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3.ClH/c1-32-20-14-18-19(15-21(20)33-12-6-11-31-9-3-2-4-10-31)28-30-29-22(18)27-16-7-5-8-17(13-16)34-23(24,25)26;/h5,7-8,13-15H,2-4,6,9-12H2,1H3,(H,27,28,29);1H.
What are the key properties of 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride?
6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride has a molecular weight of 513.95 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride is sourced from PubChem (CID 67300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).