2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

C18H21ClN2O3 — CID 92508260

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-11(12-6-4-5-9-15(12)19)20-16(22)10-21-17(23)13-7-2-3-8-14(13)18(21)24/h4-6,9,11,13-14H,2-3,7-8,10H2,1H3,(H,20,22)/t11-,13-,14+/m0/s1
InChIKeyYVNDPNLTTHGOLJ-FPMFFAJLSA-N
MW348.83 g/mol
LogP2.69
Rot. Bonds4

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (PubChem CID 92508260) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
PubChem CID92508260
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-11(12-6-4-5-9-15(12)19)20-16(22)10-21-17(23)13-7-2-3-8-14(13)18(21)24/h4-6,9,11,13-14H,2-3,7-8,10H2,1H3,(H,20,22)/t11-,13-,14+/m0/s1
InChIKeyYVNDPNLTTHGOLJ-FPMFFAJLSA-N
XLogP2.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 124828647
N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 17396578
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756641
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-naphthalen-1-ylethyl]propanamide
CID 26180252
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 11919459
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31321499
(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 94385491
2-[4-(1-aminoethyl)piperidin-1-yl]-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119920519

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide (CID 92508260) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1Cl.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
The InChIKey is YVNDPNLTTHGOLJ-FPMFFAJLSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-11(12-6-4-5-9-15(12)19)20-16(22)10-21-17(23)13-7-2-3-8-14(13)18(21)24/h4-6,9,11,13-14H,2-3,7-8,10H2,1H3,(H,20,22)/t11-,13-,14+/m0/s1.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide has a molecular weight of 348.83 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 92508260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).