N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

C19H19ClN4O3 — CID 121349731

IUPACN-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCOc1ccc(CC(C)NC(=O)Cn2nnc3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C19H19ClN4O3/c1-12(9-13-7-8-14(27-2)10-16(13)20)21-18(25)11-24-19(26)15-5-3-4-6-17(15)22-23-24/h3-8,10,12H,9,11H2,1-2H3,(H,21,25)
InChIKeyCDRJUKFYKIPFPC-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.20
Rot. Bonds6

About N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 121349731) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID121349731
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC NameN-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESCOc1ccc(CC(C)NC(=O)Cn2nnc3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C19H19ClN4O3/c1-12(9-13-7-8-14(27-2)10-16(13)20)21-18(25)11-24-19(26)15-5-3-4-6-17(15)22-23-24/h3-8,10,12H,9,11H2,1-2H3,(H,21,25)
InChIKeyCDRJUKFYKIPFPC-UHFFFAOYSA-N
XLogP2.20
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349665
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349752
N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide
CID 137158475
N-[(2S)-5-methylhexan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879393
N-(5-methylhexan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78812534
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349557
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 121349692
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254
2-(7-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 121349745

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 121349731) is N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is COc1ccc(CC(C)NC(=O)Cn2nnc3ccccc3c2=O)c(Cl)c1.
What is the InChIKey of N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is CDRJUKFYKIPFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-12(9-13-7-8-14(27-2)10-16(13)20)21-18(25)11-24-19(26)15-5-3-4-6-17(15)22-23-24/h3-8,10,12H,9,11H2,1-2H3,(H,21,25).
What are the key properties of N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 386.84 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 121349731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).