N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide

C19H19ClN4O3 — CID 137158475

IUPACN-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide
SMILESCOc1ccc(C[C@H](C)NC(=O)Cc2cccc3nn[nH]c(=O)c23)c(Cl)c1
InChIInChI=1S/C19H19ClN4O3/c1-11(8-12-6-7-14(27-2)10-15(12)20)21-17(25)9-13-4-3-5-16-18(13)19(26)23-24-22-16/h3-7,10-11H,8-9H2,1-2H3,(H,21,25)(H,22,23,26)/t11-/m0/s1
InChIKeyAHHJQTYCTRTLLO-NSHDSACASA-N
MW386.84 g/mol
LogP2.27
Rot. Bonds6

About N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide

N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide (PubChem CID 137158475) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide
PubChem CID137158475
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC NameN-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide
SMILESCOc1ccc(C[C@H](C)NC(=O)Cc2cccc3nn[nH]c(=O)c23)c(Cl)c1
InChIInChI=1S/C19H19ClN4O3/c1-11(8-12-6-7-14(27-2)10-15(12)20)21-17(25)9-13-4-3-5-16-18(13)19(26)23-24-22-16/h3-7,10-11H,8-9H2,1-2H3,(H,21,25)(H,22,23,26)/t11-/m0/s1
InChIKeyAHHJQTYCTRTLLO-NSHDSACASA-N
XLogP2.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349731
2-(2-chloro-4-methoxyphenyl)-N-methylacetamide
CID 18456580
2-(2-hydroxyphenyl)-N-[(2S)-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 96532447
2-(2-chlorophenyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 100630978
N-[1-(2-chlorophenyl)propan-2-yl]-2-(3-fluorophenyl)acetamide
CID 42961637
N-[(2-chloro-4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 115167187
2-(2-chloro-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110769934
N-[1-(4-methoxyphenyl)propan-2-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349665
2-(2-chloro-4-methoxyphenyl)-N-(5-methyl-4-phenyl-1H-pyrazol-3-yl)acetamide
CID 53198503
1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
N-(4-acetamidophenyl)-2-(2-chloro-4-methoxyphenyl)acetamide
CID 110770008
N-[(2-chloro-4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 115158872

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide?
The IUPAC name of N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide (CID 137158475) is N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide.
What is the SMILES notation for N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide?
The canonical SMILES for N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide is COc1ccc(C[C@H](C)NC(=O)Cc2cccc3nn[nH]c(=O)c23)c(Cl)c1.
What is the InChIKey of N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide?
The InChIKey is AHHJQTYCTRTLLO-NSHDSACASA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-11(8-12-6-7-14(27-2)10-15(12)20)21-17(25)9-13-4-3-5-16-18(13)19(26)23-24-22-16/h3-7,10-11H,8-9H2,1-2H3,(H,21,25)(H,22,23,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide?
N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide has a molecular weight of 386.84 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-chloro-4-methoxyphenyl)propan-2-yl]-2-(4-oxo-3H-1,2,3-benzotriazin-5-yl)acetamide is sourced from PubChem (CID 137158475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).