N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide

C19H16Cl2N2O3 — CID 9427038

IUPACN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
SMILESC[C@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-11(14-7-6-13(20)9-16(14)21)22-17(24)10-23-18(25)8-12-4-2-3-5-15(12)19(23)26/h2-7,9,11H,8,10H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyPRAPFVMZRMYZCM-NSHDSACASA-N
MW391.25 g/mol
LogP3.40
Rot. Bonds4

About N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide

N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide (PubChem CID 9427038) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
PubChem CID9427038
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC NameN-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
SMILESC[C@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-11(14-7-6-13(20)9-16(14)21)22-17(24)10-23-18(25)8-12-4-2-3-5-15(12)19(23)26/h2-7,9,11H,8,10H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyPRAPFVMZRMYZCM-NSHDSACASA-N
XLogP3.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9187295
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 11919459
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757106
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175104
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40855482
5-chloro-N'-[2-(1,3-dioxo-4H-isoquinolin-2-yl)acetyl]-2-methoxybenzohydrazide
CID 9278553
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4880191
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 42978759
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide (CID 9427038) is N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide is C[C@H](NC(=O)CN1C(=O)Cc2ccccc2C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The InChIKey is PRAPFVMZRMYZCM-NSHDSACASA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-11(14-7-6-13(20)9-16(14)21)22-17(24)10-23-18(25)8-12-4-2-3-5-15(12)19(23)26/h2-7,9,11H,8,10H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide has a molecular weight of 391.25 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 9427038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).