N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide

C21H22N2O2 — CID 9354346

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-3-15(2)16-8-10-18(11-9-16)22-20(24)14-23-13-12-17-6-4-5-7-19(17)21(23)25/h4-13,15H,3,14H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyUMCDMQKBVYGAHL-HNNXBMFYSA-N
MW334.42 g/mol
LogP4.15
Rot. Bonds5

About N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide (PubChem CID 9354346) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
PubChem CID9354346
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-3-15(2)16-8-10-18(11-9-16)22-20(24)14-23-13-12-17-6-4-5-7-19(17)21(23)25/h4-13,15H,3,14H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyUMCDMQKBVYGAHL-HNNXBMFYSA-N
XLogP4.15
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 2095659
N-(4-butan-2-ylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 78766557
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
N-(2,6-dimethylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354354
N-(3-iodophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354432
N-[4-[(2R)-butan-2-yl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 7765844
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7488140
N-[4-[(2S)-butan-2-yl]phenyl]-2-(6-chloro-4-oxoquinazolin-3-yl)acetamide
CID 7587529
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 4786938
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7819948

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide (CID 9354346) is N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide is CC[C@H](C)c1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is UMCDMQKBVYGAHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-3-15(2)16-8-10-18(11-9-16)22-20(24)14-23-13-12-17-6-4-5-7-19(17)21(23)25/h4-13,15H,3,14H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 334.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 9354346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).