N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C18H18N4O4 — CID 4905024

IUPACN-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H18N4O4/c1-25-15-8-7-12(11-16(15)26-2)19-17(23)9-10-22-18(24)13-5-3-4-6-14(13)20-21-22/h3-8,11H,9-10H2,1-2H3,(H,19,23)
InChIKeyKOQCNIBTIXJOKK-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.84
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 4905024) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID4905024
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCOc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1OC
InChIInChI=1S/C18H18N4O4/c1-25-15-8-7-12(11-16(15)26-2)19-17(23)9-10-22-18(24)13-5-3-4-6-14(13)20-21-22/h3-8,11H,9-10H2,1-2H3,(H,19,23)
InChIKeyKOQCNIBTIXJOKK-UHFFFAOYSA-N
XLogP1.84
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
N-(3-chloro-4-cyclopentyloxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 60574757
N-(5-bromonaphthalen-2-yl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 146022046
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4903059
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 34544457
N,N-diethyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 39431762

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 4905024) is N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is COc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is KOQCNIBTIXJOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-25-15-8-7-12(11-16(15)26-2)19-17(23)9-10-22-18(24)13-5-3-4-6-14(13)20-21-22/h3-8,11H,9-10H2,1-2H3,(H,19,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 354.37 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 4905024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).