2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide

C21H26ClN3O5 — CID 108564596

IUPAC2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCC(NC(=O)C(C)Cl)CC3)cc2C1=O
InChIInChI=1S/C21H26ClN3O5/c1-13(22)18(26)23-15-6-9-24(10-7-15)19(27)14-4-5-16-17(12-14)21(29)25(20(16)28)8-3-11-30-2/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,23,26)
InChIKeyCSNRNLJHCNJTQS-UHFFFAOYSA-N
MW435.91 g/mol
LogP1.67
Rot. Bonds7

About 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide

2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide (PubChem CID 108564596) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
PubChem CID108564596
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)N3CCC(NC(=O)C(C)Cl)CC3)cc2C1=O
InChIInChI=1S/C21H26ClN3O5/c1-13(22)18(26)23-15-6-9-24(10-7-15)19(27)14-4-5-16-17(12-14)21(29)25(20(16)28)8-3-11-30-2/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,23,26)
InChIKeyCSNRNLJHCNJTQS-UHFFFAOYSA-N
XLogP1.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 55688991
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]furan-2-carboxamide
CID 108550040
N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674176
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
2-(3-methoxypropyl)-1,3-dioxo-N-(1-pentanoylpiperidin-4-yl)isoindole-5-carboxamide
CID 108551812
ethyl [4-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930323
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
2,2-dichloro-N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564460
2-(3-methoxypropyl)-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108535074
2-(3-methoxypropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide?
The IUPAC name of 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide (CID 108564596) is 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide?
The canonical SMILES for 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide is COCCCN1C(=O)c2ccc(C(=O)N3CCC(NC(=O)C(C)Cl)CC3)cc2C1=O.
What is the InChIKey of 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide?
The InChIKey is CSNRNLJHCNJTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5/c1-13(22)18(26)23-15-6-9-24(10-7-15)19(27)14-4-5-16-17(12-14)21(29)25(20(16)28)8-3-11-30-2/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,23,26).
What are the key properties of 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide?
2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide has a molecular weight of 435.91 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 108564596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).