4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide

C18H16ClN5O3 — CID 87004588

IUPAC4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
SMILESCNC(=O)c1ccc(Cl)c(NC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C18H16ClN5O3/c1-20-17(26)11-6-7-13(19)15(10-11)21-16(25)8-9-24-18(27)12-4-2-3-5-14(12)22-23-24/h2-7,10H,8-9H2,1H3,(H,20,26)(H,21,25)
InChIKeyAAZLRRWIUQKQDD-UHFFFAOYSA-N
MW385.81 g/mol
LogP1.83
Rot. Bonds5

About 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide

4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide (PubChem CID 87004588) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
PubChem CID87004588
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
SMILESCNC(=O)c1ccc(Cl)c(NC(=O)CCn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C18H16ClN5O3/c1-20-17(26)11-6-7-13(19)15(10-11)21-16(25)8-9-24-18(27)12-4-2-3-5-14(12)22-23-24/h2-7,10H,8-9H2,1H3,(H,20,26)(H,21,25)
InChIKeyAAZLRRWIUQKQDD-UHFFFAOYSA-N
XLogP1.83
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
N-(2-chloro-4-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34803882
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4901846
N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47047461
N,N-diethyl-4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide
CID 34544457
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
N-(3,4-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905024
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The IUPAC name of 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide (CID 87004588) is 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide.
What is the SMILES notation for 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The canonical SMILES for 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide is CNC(=O)c1ccc(Cl)c(NC(=O)CCn2nnc3ccccc3c2=O)c1.
What is the InChIKey of 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
The InChIKey is AAZLRRWIUQKQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-20-17(26)11-6-7-13(19)15(10-11)21-16(25)8-9-24-18(27)12-4-2-3-5-14(12)22-23-24/h2-7,10H,8-9H2,1H3,(H,20,26)(H,21,25).
What are the key properties of 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide?
4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide has a molecular weight of 385.81 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzamide is sourced from PubChem (CID 87004588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).