N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C21H26N2O5 — CID 3239553

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC
InChIInChI=1S/C21H26N2O5/c1-27-17-8-7-14(13-18(17)28-2)9-11-22-19(24)10-12-23-20(25)15-5-3-4-6-16(15)21(23)26/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,22,24)
InChIKeyZSLILROWGXXUAP-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.70
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 3239553) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID3239553
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESCOc1ccc(CCNC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC
InChIInChI=1S/C21H26N2O5/c1-27-17-8-7-14(13-18(17)28-2)9-11-22-19(24)10-12-23-20(25)15-5-3-4-6-16(15)21(23)26/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,22,24)
InChIKeyZSLILROWGXXUAP-UHFFFAOYSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Rolipram
CID 5092
Rubemamine
CID 1042026
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
(S)-Rolipram
CID 158758
(-)-Rolipram
CID 448055
N-(2-(3,4-Dimethoxyphenyl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 4321627
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
N-(3,4-dimethoxyphenethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 67318
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 894935
n-[2-(3,4-Dimethoxyphenyl)ethyl]propanamide
CID 234679
N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 234680
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 707185

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 3239553) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is COc1ccc(CCNC(=O)CCN2C(=O)C3CC=CCC3C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is ZSLILROWGXXUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-27-17-8-7-14(13-18(17)28-2)9-11-22-19(24)10-12-23-20(25)15-5-3-4-6-16(15)21(23)26/h3-4,7-8,13,15-16H,5-6,9-12H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 386.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 3239553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).