[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone

C20H27NO3 — CID 133126045

IUPAC[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
SMILESCCOCCOc1ccccc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1
InChIInChI=1S/C20H27NO3/c1-3-23-10-11-24-19-7-5-4-6-18(19)20(22)21-13-16-9-8-15(2)12-17(16)14-21/h4-8,16-17H,3,9-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyAKDRWYRGPPJIOQ-DLBZAZTESA-N
MW329.44 g/mol
LogP3.53
Rot. Bonds6

About [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone

[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone (PubChem CID 133126045) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
PubChem CID133126045
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
SMILESCCOCCOc1ccccc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1
InChIInChI=1S/C20H27NO3/c1-3-23-10-11-24-19-7-5-4-6-18(19)20(22)21-13-16-9-8-15(2)12-17(16)14-21/h4-8,16-17H,3,9-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyAKDRWYRGPPJIOQ-DLBZAZTESA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953153
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
4-[2-(2-ethoxyethoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238984
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
9-[2-(2-ethoxyethoxy)benzoyl]-4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 171910343
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
CID 97194543
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
(2-ethoxyphenyl)-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701893
N-cyclopropyl-1-(2-propoxybenzoyl)azetidine-3-sulfonamide
CID 166348882
[2-(2-ethoxyethoxy)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 86889077
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone?
The IUPAC name of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone (CID 133126045) is [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone.
What is the SMILES notation for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone?
The canonical SMILES for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone is CCOCCOc1ccccc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1.
What is the InChIKey of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone?
The InChIKey is AKDRWYRGPPJIOQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-23-10-11-24-19-7-5-4-6-18(19)20(22)21-13-16-9-8-15(2)12-17(16)14-21/h4-8,16-17H,3,9-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone?
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone has a molecular weight of 329.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone is sourced from PubChem (CID 133126045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).