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

C21H21ClN2O4 — CID 7783028

IUPAC(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21ClN2O4/c1-4-12(2)18(19(25)23-13-9-10-17(28-3)16(22)11-13)24-20(26)14-7-5-6-8-15(14)21(24)27/h5-12,18H,4H2,1-3H3,(H,23,25)/t12-,18-/m0/s1
InChIKeyCKZNMQXJJPMMDR-SGTLLEGYSA-N
MW400.86 g/mol
LogP4.00
Rot. Bonds6

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

(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide (PubChem CID 7783028) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
PubChem CID7783028
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H21ClN2O4/c1-4-12(2)18(19(25)23-13-9-10-17(28-3)16(22)11-13)24-20(26)14-7-5-6-8-15(14)21(24)27/h5-12,18H,4H2,1-3H3,(H,23,25)/t12-,18-/m0/s1
InChIKeyCKZNMQXJJPMMDR-SGTLLEGYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-chloro-4-methoxyphenyl)-3-methylpentanamide
CID 24707805
N-(3-chloro-4-methoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591915
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pentanamide
CID 108737757
ethyl 5-chloro-4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-2-methoxybenzoate
CID 19228297
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 55540035
N-(3-chloro-4-methoxyphenyl)-2-[[4-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]methylamino]propanamide
CID 167864862
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide (CID 7783028) is (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide?
The InChIKey is CKZNMQXJJPMMDR-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-4-12(2)18(19(25)23-13-9-10-17(28-3)16(22)11-13)24-20(26)14-7-5-6-8-15(14)21(24)27/h5-12,18H,4H2,1-3H3,(H,23,25)/t12-,18-/m0/s1.
What are the key properties of (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide?
(2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide has a molecular weight of 400.86 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide is sourced from PubChem (CID 7783028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).