N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C18H28N2O — CID 43711414

IUPACN-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCCCCC(C)NC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C18H28N2O/c1-3-4-5-6-9-14(2)20-18(21)17-12-15-10-7-8-11-16(15)13-19-17/h7-8,10-11,14,17,19H,3-6,9,12-13H2,1-2H3,(H,20,21)
InChIKeyCXQZCIZKFARFFZ-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.18
Rot. Bonds7

About N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 43711414) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID43711414
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCCCCC(C)NC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C18H28N2O/c1-3-4-5-6-9-14(2)20-18(21)17-12-15-10-7-8-11-16(15)13-19-17/h7-8,10-11,14,17,19H,3-6,9,12-13H2,1-2H3,(H,20,21)
InChIKeyCXQZCIZKFARFFZ-UHFFFAOYSA-N
XLogP3.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896414
N-[1-(dimethylamino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82945792
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896892
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
(3S)-N-butyliodanuidyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 163941327

Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 43711414) is N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCCCCCC(C)NC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is CXQZCIZKFARFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-4-5-6-9-14(2)20-18(21)17-12-15-10-7-8-11-16(15)13-19-17/h7-8,10-11,14,17,19H,3-6,9,12-13H2,1-2H3,(H,20,21).
What are the key properties of N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 288.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 43711414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).