3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide

C18H26N2O2 — CID 108963943

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
SMILESCCN(CC)C(=O)C(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O2/c1-5-19(6-2)16(21)18(3,4)17(22)20-12-11-14-9-7-8-10-15(14)13-20/h7-10H,5-6,11-13H2,1-4H3
InChIKeyPKHBXFXNYDBNHB-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.47
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide (PubChem CID 108963943) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
PubChem CID108963943
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
SMILESCCN(CC)C(=O)C(C)(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O2/c1-5-19(6-2)16(21)18(3,4)17(22)20-12-11-14-9-7-8-10-15(14)13-20/h7-10H,5-6,11-13H2,1-4H3
InChIKeyPKHBXFXNYDBNHB-UHFFFAOYSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
2-Methyl-1,2,3,4-tetrahydroisoquinolin-3-one
CID 11286623
3-Methyl-1-[4-(2-methyl-benzyl)-piperazin-1-yl]-butan-1-one
CID 773338
N,N'-Dibenzyl-N,N'-dimethyl-malonamide
CID 2392235
N-(1-phenethyl-4-piperidyl)-N-benzylpropanamide
CID 14129724
1-benzyl-N,N-diethyl-3-piperidinecarboxamide
CID 2838082
2-[(1-Phenylmethyl-4-piperidyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
CID 14405661
2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
2-[3-(4-Methylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 903355
2-[3-(4-Tert-butylphenyl)acryloyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370609
N,N-diethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 2838111
N,N'-Dibenzyl-N,N'-diisopropyl-malonamide
CID 3868220

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide (CID 108963943) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide is CCN(CC)C(=O)C(C)(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide?
The InChIKey is PKHBXFXNYDBNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-19(6-2)16(21)18(3,4)17(22)20-12-11-14-9-7-8-10-15(14)13-20/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide has a molecular weight of 302.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108963943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).