2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C21H23NO — CID 69209614

IUPAC2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCCC1(CC)Cc2ccccc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C21H23NO/c1-3-21(4-2)15-17-12-8-9-13-18(17)19(22-21)14-20(23)16-10-6-5-7-11-16/h5-14,22H,3-4,15H2,1-2H3
InChIKeyLQEJKCKWVBNJBN-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.61
Rot. Bonds4

About 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 69209614) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID69209614
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCCC1(CC)Cc2ccccc2C(=CC(=O)c2ccccc2)N1
InChIInChI=1S/C21H23NO/c1-3-21(4-2)15-17-12-8-9-13-18(17)19(22-21)14-20(23)16-10-6-5-7-11-16/h5-14,22H,3-4,15H2,1-2H3
InChIKeyLQEJKCKWVBNJBN-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ppm-18
CID 4882
4-(Benzylamino)naphthalene-1,2-dione
CID 3095209
1,2,3,4,5,6-Hexahydrophenanthridin-6-one
CID 360876
3,3-Diethyl-3,4-dihydro-1(2H)-isoquinolinone
CID 757903
3-Ethyl-3-methyl-2,4-dihydroisoquinolin-1-one
CID 4341987
6-Methyl-3-phenyl-1(2h)-isoquinolinone
CID 10014302
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
CID 43229249
N-(4-oxo-2,4-diphenylbutan-2-yl)acetamide
CID 2827015
ST4095320
CID 658147
1(2H)-Isoquinolinone, 3-phenyl-
CID 2752870
2-(3,3-Dimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-phenyl-ethanone
CID 5339368
3-Isopropyl-4-(phenylamino)naphthalene-1,2-dione
CID 44409841

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 69209614) is 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CCC1(CC)Cc2ccccc2C(=CC(=O)c2ccccc2)N1.
What is the InChIKey of 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is LQEJKCKWVBNJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-3-21(4-2)15-17-12-8-9-13-18(17)19(22-21)14-20(23)16-10-6-5-7-11-16/h5-14,22H,3-4,15H2,1-2H3.
What are the key properties of 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 305.42 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 69209614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).