2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one

C16H21NO3 — CID 123354681

IUPAC2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC1Cc2c(N(C)C)ccc(O)c2C(=O)C1C(C)=O
InChIInChI=1S/C16H21NO3/c1-5-10-8-11-12(17(3)4)6-7-13(19)15(11)16(20)14(10)9(2)18/h6-7,10,14,19H,5,8H2,1-4H3
InChIKeySHQZJRAJJYQHFG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.43
Rot. Bonds3

About 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one

2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 123354681) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID123354681
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCC1Cc2c(N(C)C)ccc(O)c2C(=O)C1C(C)=O
InChIInChI=1S/C16H21NO3/c1-5-10-8-11-12(17(3)4)6-7-13(19)15(11)16(20)14(10)9(2)18/h6-7,10,14,19H,5,8H2,1-4H3
InChIKeySHQZJRAJJYQHFG-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,4aR,5R,5aR,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56960237
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4R,4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-4-(2-hydroxyethylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123519659
(1S,4aR,11aS,12S,12aS)-3-acetyl-1,10-bis(dimethylamino)-4,4a,6,7-tetrahydroxy-12-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 59331859
(4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 170456273
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-N-(1-methylcyclopentyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91099260
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-1,10,12a-trihydroxy-12-imino-3,11-dioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 175666276
(4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione
CID 59597473
(4S,4aS,5aR,12aS)-N-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90718479

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one (CID 123354681) is 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one is CCC1Cc2c(N(C)C)ccc(O)c2C(=O)C1C(C)=O.
What is the InChIKey of 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SHQZJRAJJYQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-10-8-11-12(17(3)4)6-7-13(19)15(11)16(20)14(10)9(2)18/h6-7,10,14,19H,5,8H2,1-4H3.
What are the key properties of 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-(dimethylamino)-3-ethyl-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 123354681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).