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

C21H28N2O4 — CID 55906918

IUPACN-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCCCCOc1ccccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O4/c1-2-3-14-27-18-11-7-6-10-17(18)22-19(24)12-13-23-20(25)15-8-4-5-9-16(15)21(23)26/h6-7,10-11,15-16H,2-5,8-9,12-14H2,1H3,(H,22,24)
InChIKeyOZNBAJMJIAPESI-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.37
Rot. Bonds8

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

N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 55906918) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID55906918
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCCCCOc1ccccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H28N2O4/c1-2-3-14-27-18-11-7-6-10-17(18)22-19(24)12-13-23-20(25)15-8-4-5-9-16(15)21(23)26/h6-7,10-11,15-16H,2-5,8-9,12-14H2,1H3,(H,22,24)
InChIKeyOZNBAJMJIAPESI-UHFFFAOYSA-N
XLogP3.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide
CID 8909426
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-ethoxyphenyl)propanamide
CID 98613012
N-(2-butoxyphenyl)propanamide
CID 15943029
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
4-(1,3-dioxoisoindol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 8503422
methyl 2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-6-methylbenzoate
CID 51472089

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 55906918) is N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CCCCOc1ccccc1NC(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is OZNBAJMJIAPESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-3-14-27-18-11-7-6-10-17(18)22-19(24)12-13-23-20(25)15-8-4-5-9-16(15)21(23)26/h6-7,10-11,15-16H,2-5,8-9,12-14H2,1H3,(H,22,24).
What are the key properties of N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyphenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 55906918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).