(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

C21H21ClN2O3 — CID 1217246

IUPAC(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C21H21ClN2O3/c1-12(2)10-18(19(25)23-14-9-8-13(3)17(22)11-14)24-20(26)15-6-4-5-7-16(15)21(24)27/h4-9,11-12,18H,10H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyZNUPVFGIKPFBEM-SFHVURJKSA-N
MW384.86 g/mol
LogP4.30
Rot. Bonds5

About (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide

(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (PubChem CID 1217246) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
PubChem CID1217246
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
SMILESCc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C21H21ClN2O3/c1-12(2)10-18(19(25)23-14-9-8-13(3)17(22)11-14)24-20(26)15-6-4-5-7-16(15)21(24)27/h4-9,11-12,18H,10H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyZNUPVFGIKPFBEM-SFHVURJKSA-N
XLogP4.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.30
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-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
CID 2902635
(2S)-N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 1112281
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
2-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)-4-methylpentanamide
CID 19167534
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2303089
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7067637
N-(2-chlorophenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2901149
3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-N-propylbenzamide
CID 51956664
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55540035
N-[4-(dimethylamino)-3,5-difluorophenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55917080
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-ethylphenyl)-4-methylpentanamide
CID 7067644

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide (CID 1217246) is (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is Cc1ccc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
The InChIKey is ZNUPVFGIKPFBEM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-12(2)10-18(19(25)23-14-9-8-13(3)17(22)11-14)24-20(26)15-6-4-5-7-16(15)21(24)27/h4-9,11-12,18H,10H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide?
(2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide has a molecular weight of 384.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 1217246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).