N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C20H19N5O2 — CID 38934639

IUPACN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H19N5O2/c1-14-10-15(2)12-16(11-14)24(9-5-8-21)19(26)13-25-20(27)17-6-3-4-7-18(17)22-23-25/h3-4,6-7,10-12H,5,9,13H2,1-2H3
InChIKeyHPGVWWLDSRJUOT-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.36
Rot. Bonds5

About N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 38934639) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID38934639
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC NameN-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)c1
InChIInChI=1S/C20H19N5O2/c1-14-10-15(2)12-16(11-14)24(9-5-8-21)19(26)13-25-20(27)17-6-3-4-7-18(17)22-23-25/h3-4,6-7,10-12H,5,9,13H2,1-2H3
InChIKeyHPGVWWLDSRJUOT-UHFFFAOYSA-N
XLogP2.36
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4811716
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510943
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47090731
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533056
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 16569816
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
3-[benzyl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]propanamide
CID 36609911
N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398
(Z)-3-amino-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]but-2-enenitrile
CID 98666753
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2084745

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 38934639) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is HPGVWWLDSRJUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-14-10-15(2)12-16(11-14)24(9-5-8-21)19(26)13-25-20(27)17-6-3-4-7-18(17)22-23-25/h3-4,6-7,10-12H,5,9,13H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 361.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 38934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).