N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H24N2O — CID 108915109

IUPACN-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC/C(=C\NC(=O)N1CCc2ccccc2C1)C(C)(C)C
InChIInChI=1S/C17H24N2O/c1-13(17(2,3)4)11-18-16(20)19-10-9-14-7-5-6-8-15(14)12-19/h5-8,11H,9-10,12H2,1-4H3,(H,18,20)/b13-11+
InChIKeyBADRDYROUFGZAR-ACCUITESSA-N
MW272.39 g/mol
LogP3.70
Rot. Bonds1

About N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108915109) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108915109
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC/C(=C\NC(=O)N1CCc2ccccc2C1)C(C)(C)C
InChIInChI=1S/C17H24N2O/c1-13(17(2,3)4)11-18-16(20)19-10-9-14-7-5-6-8-15(14)12-19/h5-8,11H,9-10,12H2,1-4H3,(H,18,20)/b13-11+
InChIKeyBADRDYROUFGZAR-ACCUITESSA-N
XLogP3.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
N-[2-(4-fluorophenyl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113216117
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834313
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
(Z)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropent-3-en-2-one
CID 8003269
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119521756
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108915109) is N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C/C(=C\NC(=O)N1CCc2ccccc2C1)C(C)(C)C.
What is the InChIKey of N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BADRDYROUFGZAR-ACCUITESSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(17(2,3)4)11-18-16(20)19-10-9-14-7-5-6-8-15(14)12-19/h5-8,11H,9-10,12H2,1-4H3,(H,18,20)/b13-11+.
What are the key properties of N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 272.39 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3,3-trimethylbut-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108915109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).