2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride

C16H26ClN3O3 — CID 119463720

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)C2CCCCC2C1=O)NCC1CCCNC1
InChIInChI=1S/C16H25N3O3.ClH/c20-14(18-9-11-4-3-7-17-8-11)10-19-15(21)12-5-1-2-6-13(12)16(19)22;/h11-13,17H,1-10H2,(H,18,20);1H
InChIKeyHNJKNIURHIFXMD-UHFFFAOYSA-N
MW343.86 g/mol
LogP0.70
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride (PubChem CID 119463720) has the molecular formula C16H26ClN3O3 and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
PubChem CID119463720
Molecular FormulaC16H26ClN3O3
Molecular Weight343.86 g/mol
Exact Mass343.17
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)C2CCCCC2C1=O)NCC1CCCNC1
InChIInChI=1S/C16H25N3O3.ClH/c20-14(18-9-11-4-3-7-17-8-11)10-19-15(21)12-5-1-2-6-13(12)16(19)22;/h11-13,17H,1-10H2,(H,18,20);1H
InChIKeyHNJKNIURHIFXMD-UHFFFAOYSA-N
XLogP0.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-piperidin-3-ylacetamide
CID 119428298
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119463240
2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119463484
2-methylsulfanyl-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119462298
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119459993
2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-(piperidin-3-ylmethyl)acetamide
CID 119461326
N-(piperidin-3-ylmethyl)-2-(tetrazol-1-yl)acetamide;hydrochloride
CID 119260132
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
2-(4-benzylpiperazin-1-yl)-N-(piperidin-3-ylmethyl)acetamide;dihydrochloride
CID 119460597
N-(piperidin-3-ylmethyl)cyclohexanecarboxamide;hydrochloride
CID 119260134
2,2,3,3-tetramethyl-N-(piperidin-3-ylmethyl)cyclopropane-1-carboxamide
CID 66475790
N'-(piperidin-3-ylmethyl)-N-propylbutanediamide;hydrochloride
CID 119463444

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride (CID 119463720) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride is Cl.O=C(CN1C(=O)C2CCCCC2C1=O)NCC1CCCNC1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
The InChIKey is HNJKNIURHIFXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.ClH/c20-14(18-9-11-4-3-7-17-8-11)10-19-15(21)12-5-1-2-6-13(12)16(19)22;/h11-13,17H,1-10H2,(H,18,20);1H.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride has a molecular weight of 343.86 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 119463720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).