3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

C25H24N4O3 — CID 85469018

IUPAC3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3ccc(-c4ccccc4CN4CCOCC4)cc3)cc(C(=O)O)c21
InChIInChI=1S/C25H24N4O3/c1-28-24-22(25(30)31)14-20(15-23(24)26-27-28)17-6-8-18(9-7-17)21-5-3-2-4-19(21)16-29-10-12-32-13-11-29/h2-9,14-15H,10-13,16H2,1H3,(H,30,31)
InChIKeyPRQJNIRSBHIIQQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.83
Rot. Bonds5

About 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85469018) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85469018
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2cc(-c3ccc(-c4ccccc4CN4CCOCC4)cc3)cc(C(=O)O)c21
InChIInChI=1S/C25H24N4O3/c1-28-24-22(25(30)31)14-20(15-23(24)26-27-28)17-6-8-18(9-7-17)21-5-3-2-4-19(21)16-29-10-12-32-13-11-29/h2-9,14-15H,10-13,16H2,1H3,(H,30,31)
InChIKeyPRQJNIRSBHIIQQ-UHFFFAOYSA-N
XLogP3.83
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
CID 85468922
CID 131887032
CID 131887032
N-[(1R)-1-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]ethyl]acetamide
CID 97455580
methyl 2-[carbamoyl-[[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]acetate
CID 67240862
2-[2-(morpholin-4-ylmethyl)phenyl]pyridine-4-carboxamide
CID 50967003
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
4-[[2-(3H-benzimidazol-5-yl)phenyl]methyl]morpholine
CID 29185404
4-hydrazinyl-6-[2-(morpholin-4-ylmethyl)phenyl]quinazolin-2-amine
CID 69016574
6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylbenzimidazole-4-carboxylic acid;6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylbenzotriazole-4-carboxylic acid;2-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxamide;3-methyl-6-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
CID 159075692
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
2-(morpholin-4-ylmethyl)benzohydrazide
CID 28985199
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-phenylbenzamide
CID 31961123

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85469018) is 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is Cn1nnc2cc(-c3ccc(-c4ccccc4CN4CCOCC4)cc3)cc(C(=O)O)c21.
What is the InChIKey of 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is PRQJNIRSBHIIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-28-24-22(25(30)31)14-20(15-23(24)26-27-28)17-6-8-18(9-7-17)21-5-3-2-4-19(21)16-29-10-12-32-13-11-29/h2-9,14-15H,10-13,16H2,1H3,(H,30,31).
What are the key properties of 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[2-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85469018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).