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

C13H22ClN3O3 — CID 119408225

IUPACN-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
SMILESCl.NCCCNC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H21N3O3.ClH/c14-6-3-7-15-11(17)8-16-12(18)9-4-1-2-5-10(9)13(16)19;/h9-10H,1-8,14H2,(H,15,17);1H
InChIKeyYGBVVICGLYMZCC-UHFFFAOYSA-N
MW303.79 g/mol
LogP0.05
Rot. Bonds5

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

N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride (PubChem CID 119408225) has the molecular formula C13H22ClN3O3 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
PubChem CID119408225
Molecular FormulaC13H22ClN3O3
Molecular Weight303.79 g/mol
Exact Mass303.13
IUPAC NameN-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
SMILESCl.NCCCNC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C13H21N3O3.ClH/c14-6-3-7-15-11(17)8-16-12(18)9-4-1-2-5-10(9)13(16)19;/h9-10H,1-8,14H2,(H,15,17);1H
InChIKeyYGBVVICGLYMZCC-UHFFFAOYSA-N
XLogP0.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,3-diphenylpropyl)acetamide
CID 7935615
N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
CID 120603377
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 60544904
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 120505467
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 47014235
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548401
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119463720
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278370
N-(3-aminopropyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 119405447
N-(3-aminopropyl)-2-cyclopentylacetamide
CID 24706958
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 2708167
N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101418883

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride (CID 119408225) is N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride is Cl.NCCCNC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride?
The InChIKey is YGBVVICGLYMZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.ClH/c14-6-3-7-15-11(17)8-16-12(18)9-4-1-2-5-10(9)13(16)19;/h9-10H,1-8,14H2,(H,15,17);1H.
What are the key properties of N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride?
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 119408225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).