N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

C14H20N2O — CID 113426614

IUPACN-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-6-4-5-10-9-15-8-7-11(10)12/h4-6,15H,7-9H2,1-3H3,(H,16,17)
InChIKeyXISZMJYOMGAPQB-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.86
Rot. Bonds1

About N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide

N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (PubChem CID 113426614) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
PubChem CID113426614
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC NameN-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc2c1CCNC2
InChIInChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-6-4-5-10-9-15-8-7-11(10)12/h4-6,15H,7-9H2,1-3H3,(H,16,17)
InChIKeyXISZMJYOMGAPQB-UHFFFAOYSA-N
XLogP1.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-2-methyl-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558339
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-5-carbonylamino)propanoic acid
CID 104558852
N-(2-acetamidoethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558061
N-(2,6-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557984
N-[1-(furan-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558050
N-cycloheptyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557993
N-(2-methylpentan-3-yl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558421
N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558154
N-(6-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557960
N-(2-hydroxy-2-methylpropyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558764
N-[(1-methylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558596
N-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557961

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The IUPAC name of N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide (CID 113426614) is N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide.
What is the SMILES notation for N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The canonical SMILES for N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is CC(C)(C)NC(=O)c1cccc2c1CCNC2.
What is the InChIKey of N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
The InChIKey is XISZMJYOMGAPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-6-4-5-10-9-15-8-7-11(10)12/h4-6,15H,7-9H2,1-3H3,(H,16,17).
What are the key properties of N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide?
N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide has a molecular weight of 232.33 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide is sourced from PubChem (CID 113426614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).