2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride

C14H22ClN3O4 — CID 120832567

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
SMILESCNC(C)CNC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C14H21N3O4.ClH/c1-7(15-2)5-16-10(18)6-17-13(19)11-8-3-4-9(21-8)12(11)14(17)20;/h7-9,11-12,15H,3-6H2,1-2H3,(H,16,18);1H
InChIKeyJJNZCHNBBHFMHX-UHFFFAOYSA-N
MW331.80 g/mol
LogP-0.71
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride (PubChem CID 120832567) has the molecular formula C14H22ClN3O4 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
PubChem CID120832567
Molecular FormulaC14H22ClN3O4
Molecular Weight331.80 g/mol
Exact Mass331.13
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
SMILESCNC(C)CNC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C14H21N3O4.ClH/c1-7(15-2)5-16-10(18)6-17-13(19)11-8-3-4-9(21-8)12(11)14(17)20;/h7-9,11-12,15H,3-6H2,1-2H3,(H,16,18);1H
InChIKeyJJNZCHNBBHFMHX-UHFFFAOYSA-N
XLogP-0.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexahydro-4,7-epoxyisoindol-2-yl)-N-ethylacetamide
CID 131971495
N-(2-amino-2-phenylethyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 119529406
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetamide
CID 119608591
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120827233
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412
(2S)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)acetyl]amino]-2-phenylacetic acid
CID 119372320
N-[2-(methylamino)propyl]-2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 120829700
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 75374363
2-(4-ethylpiperazin-1-yl)-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120828236
N-[2-(methylamino)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 120831827
N-(2-amino-2-phenylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
CID 119528784

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride (CID 120832567) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride is CNC(C)CNC(=O)CN1C(=O)C2C3CCC(O3)C2C1=O.Cl.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The InChIKey is JJNZCHNBBHFMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.ClH/c1-7(15-2)5-16-10(18)6-17-13(19)11-8-3-4-9(21-8)12(11)14(17)20;/h7-9,11-12,15H,3-6H2,1-2H3,(H,16,18);1H.
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride is sourced from PubChem (CID 120832567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).