N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C19H28N2O2 — CID 126750078

IUPACN-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2CCN1C(=O)C(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-18(2,3)17(23)21-12-11-13-9-7-8-10-14(13)15(21)16(22)20-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,22)
InChIKeyIEPYKTNEYUOJAN-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.07
Rot. Bonds1

About N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 126750078) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID126750078
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC NameN-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2CCN1C(=O)C(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-18(2,3)17(23)21-12-11-13-9-7-8-10-14(13)15(21)16(22)20-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,22)
InChIKeyIEPYKTNEYUOJAN-UHFFFAOYSA-N
XLogP3.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126758666
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
N-tert-butyl-2-[(1R,2R)-2-[(1-cyanocyclopropyl)carbamoyl]cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 25165627
tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate
CID 68713465
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 145287439
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
tert-butyl 1-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134337125
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
methyl (1R)-1-[(2-chlorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95985712
2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68712464
1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 612159
2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 118351447

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 126750078) is N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2CCN1C(=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is IEPYKTNEYUOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-18(2,3)17(23)21-12-11-13-9-7-8-10-14(13)15(21)16(22)20-19(4,5)6/h7-10,15H,11-12H2,1-6H3,(H,20,22).
What are the key properties of N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 126750078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).