3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide

C21H29N3O3 — CID 26178020

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCN(CCCNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-23(16-8-3-2-4-9-16)14-7-13-22-19(25)12-15-24-20(26)17-10-5-6-11-18(17)21(24)27/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyDHOOVEBSVZLIPQ-ROUUACIJSA-N
MW371.48 g/mol
LogP2.19
Rot. Bonds8

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide (PubChem CID 26178020) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
PubChem CID26178020
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide
SMILESCN(CCCNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1
InChIInChI=1S/C21H29N3O3/c1-23(16-8-3-2-4-9-16)14-7-13-22-19(25)12-15-24-20(26)17-10-5-6-11-18(17)21(24)27/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,22,25)/t17-,18-/m0/s1
InChIKeyDHOOVEBSVZLIPQ-ROUUACIJSA-N
XLogP2.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.19
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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 11934827
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-indol-1-ylpropyl)propanamide
CID 24554014
N-[3-(N-methylanilino)propyl]-3-(6-oxo-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 44757812
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 8916242
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methyl-N-(3-phenylpropyl)propanamide
CID 55710540
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-butyl-N-phenylpropanamide
CID 98388283
4-(methylamino)-N-[3-(N-methylanilino)propyl]butanamide;dihydrochloride
CID 119831619
[2-(N-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635347

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide (CID 26178020) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide is CN(CCCNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
The InChIKey is DHOOVEBSVZLIPQ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-23(16-8-3-2-4-9-16)14-7-13-22-19(25)12-15-24-20(26)17-10-5-6-11-18(17)21(24)27/h2-4,8-9,17-18H,5-7,10-15H2,1H3,(H,22,25)/t17-,18-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(N-methylanilino)propyl]propanamide is sourced from PubChem (CID 26178020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).