3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide

C21H28N2O3 — CID 19133305

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C21H28N2O3/c1-3-12-22(13-4-2)19(24)15-8-7-9-16(14-15)23-20(25)17-10-5-6-11-18(17)21(23)26/h7-9,14,17-18H,3-6,10-13H2,1-2H3
InChIKeyYSMXJGZWGXHCAV-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.63
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide (PubChem CID 19133305) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide
PubChem CID19133305
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C21H28N2O3/c1-3-12-22(13-4-2)19(24)15-8-7-9-16(14-15)23-20(25)17-10-5-6-11-18(17)21(23)26/h7-9,14,17-18H,3-6,10-13H2,1-2H3
InChIKeyYSMXJGZWGXHCAV-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide (CID 19133305) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(N2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide?
The InChIKey is YSMXJGZWGXHCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-12-22(13-4-2)19(24)15-8-7-9-16(14-15)23-20(25)17-10-5-6-11-18(17)21(23)26/h7-9,14,17-18H,3-6,10-13H2,1-2H3.
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide has a molecular weight of 356.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide is sourced from PubChem (CID 19133305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).