3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide

C22H35N3O2 — CID 3757742

IUPAC3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide
SMILESCCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CCC(N)=O)cc1
InChIInChI=1S/C22H35N3O2/c1-3-24(4-2)18-10-8-17(9-11-18)21-19-7-5-6-13-22(19,27)14-16-25(21)15-12-20(23)26/h8-11,19,21,27H,3-7,12-16H2,1-2H3,(H2,23,26)
InChIKeyGVDKSABGTFTFJI-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.08
Rot. Bonds7

About 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide

3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide (PubChem CID 3757742) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide
PubChem CID3757742
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide
SMILESCCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CCC(N)=O)cc1
InChIInChI=1S/C22H35N3O2/c1-3-24(4-2)18-10-8-17(9-11-18)21-19-7-5-6-13-22(19,27)14-16-25(21)15-12-20(23)26/h8-11,19,21,27H,3-7,12-16H2,1-2H3,(H2,23,26)
InChIKeyGVDKSABGTFTFJI-UHFFFAOYSA-N
XLogP3.08
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone
CID 40621523
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
(1S,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7521995
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 27604389
2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6588663
[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 6568864
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 28873824
methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6577680
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 40823536
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26915289

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide?
The IUPAC name of 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide (CID 3757742) is 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide.
What is the SMILES notation for 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide?
The canonical SMILES for 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide is CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CCC(N)=O)cc1.
What is the InChIKey of 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide?
The InChIKey is GVDKSABGTFTFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-24(4-2)18-10-8-17(9-11-18)21-19-7-5-6-13-22(19,27)14-16-25(21)15-12-20(23)26/h8-11,19,21,27H,3-7,12-16H2,1-2H3,(H2,23,26).
What are the key properties of 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide?
3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide has a molecular weight of 373.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 3757742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).