3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide

C18H26N2O2 — CID 16943007

IUPAC3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
SMILESCCC(=O)N1CCc2ccc(NC(=O)CC(C)(C)C)cc2C1
InChIInChI=1S/C18H26N2O2/c1-5-17(22)20-9-8-13-6-7-15(10-14(13)12-20)19-16(21)11-18(2,3)4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,19,21)
InChIKeyGZWLGOAKTAKYKV-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.36
Rot. Bonds3

About 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide

3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide (PubChem CID 16943007) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
PubChem CID16943007
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
SMILESCCC(=O)N1CCc2ccc(NC(=O)CC(C)(C)C)cc2C1
InChIInChI=1S/C18H26N2O2/c1-5-17(22)20-9-8-13-6-7-15(10-14(13)12-20)19-16(21)11-18(2,3)4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,19,21)
InChIKeyGZWLGOAKTAKYKV-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943044
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942958
2-(2-methylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943033
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
2,5-dichloro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942977
3,3-dimethyl-N-(1-methyl-2,3-dihydroindol-6-yl)butanamide
CID 110729245
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
2-phenoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942951
2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942956
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
The IUPAC name of 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide (CID 16943007) is 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide is CCC(=O)N1CCc2ccc(NC(=O)CC(C)(C)C)cc2C1.
What is the InChIKey of 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
The InChIKey is GZWLGOAKTAKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-5-17(22)20-9-8-13-6-7-15(10-14(13)12-20)19-16(21)11-18(2,3)4/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,19,21).
What are the key properties of 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide?
3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide has a molecular weight of 302.42 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide is sourced from PubChem (CID 16943007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).