3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide

C21H26ClN3O4 — CID 108564507

IUPAC3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C(=O)N1CCC(NC(=O)C(C)(C)CCl)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26ClN3O4/c1-13(25-18(27)15-6-4-5-7-16(15)19(25)28)17(26)24-10-8-14(9-11-24)23-20(29)21(2,3)12-22/h4-7,13-14H,8-12H2,1-3H3,(H,23,29)
InChIKeyBQPUICZAJDZGTE-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.04
Rot. Bonds5

About 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide

3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 108564507) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide
PubChem CID108564507
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide
SMILESCC(C(=O)N1CCC(NC(=O)C(C)(C)CCl)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H26ClN3O4/c1-13(25-18(27)15-6-4-5-7-16(15)19(25)28)17(26)24-10-8-14(9-11-24)23-20(29)21(2,3)12-22/h4-7,13-14H,8-12H2,1-3H3,(H,23,29)
InChIKeyBQPUICZAJDZGTE-UHFFFAOYSA-N
XLogP2.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]carbamate
CID 108564521
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557373
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-oxopentanoyl)piperidin-4-yl]propanamide
CID 108551680
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
3-chloro-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 63680198
N-[1-(2-cyanoacetyl)piperidin-4-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 108551631
3-chloro-2,2-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
CID 108566261
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068
N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]propanamide
CID 108556080
methyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]carbamate
CID 108564528
2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55464987

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide (CID 108564507) is 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide is CC(C(=O)N1CCC(NC(=O)C(C)(C)CCl)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is BQPUICZAJDZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13(25-18(27)15-6-4-5-7-16(15)19(25)28)17(26)24-10-8-14(9-11-24)23-20(29)21(2,3)12-22/h4-7,13-14H,8-12H2,1-3H3,(H,23,29).
What are the key properties of 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide?
3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 419.91 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 108564507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).