2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

C21H29NO4 — CID 2868444

IUPAC2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCN(CC)c1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3
InChIKeyNBLIITIVEKGZFS-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.75
Rot. Bonds6

About 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one

2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 2868444) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID2868444
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCN(CC)c1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1
InChIInChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3
InChIKeyNBLIITIVEKGZFS-UHFFFAOYSA-N
XLogP2.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 2868410
CID 2868410
CID 2925396
CID 2925396
CID 2835859
CID 2835859
CID 2881624
CID 2881624
CID 4244347
CID 4244347
CID 558323
CID 558323
CID 625005
CID 625005
CID 386763
CID 386763
CID 386765
CID 386765
CID 169755861
CID 169755861
CID 2868157
CID 2868157
CID 3831691
CID 3831691

Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one (CID 2868444) is 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one is CCN(CC)c1ccc(C2C(C(C)=O)C(=O)CC(C)(O)C2C(C)=O)cc1.
What is the InChIKey of 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is NBLIITIVEKGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,18-20,26H,6-7,12H2,1-5H3.
What are the key properties of 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one?
2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 359.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 2868444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).