N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide

C20H27N2O2+ — CID 7525522

IUPACN-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H](c1ccco1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H26N2O2/c1-15(2)12-20(23)21-13-18(19-8-5-11-24-19)22-10-9-16-6-3-4-7-17(16)14-22/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,21,23)/p+1/t18-/m0/s1
InChIKeyFELRSGUWHKHLCI-SFHVURJKSA-O
MW327.45 g/mol
LogP2.12
Rot. Bonds6

About N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide

N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide (PubChem CID 7525522) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide
PubChem CID7525522
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC NameN-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H](c1ccco1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H26N2O2/c1-15(2)12-20(23)21-13-18(19-8-5-11-24-19)22-10-9-16-6-3-4-7-17(16)14-22/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,21,23)/p+1/t18-/m0/s1
InChIKeyFELRSGUWHKHLCI-SFHVURJKSA-O
XLogP2.12
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide with MolForge

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Related Compounds

N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
CID 7525804
2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7525732
2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide
CID 7525478
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756
2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide
CID 7525888
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
CID 7525836
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]ethanesulfonamide
CID 7525676
N'-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7525758
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
CID 7525472
N-[2-(furan-2-yl)-2-methoxyethyl]-3-methylbutanamide
CID 121145448
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 7525678
N-[2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]-3-methylbutanamide
CID 18577477

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide (CID 7525522) is N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H](c1ccco1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide?
The InChIKey is FELRSGUWHKHLCI-SFHVURJKSA-O. The full InChI is InChI=1S/C20H26N2O2/c1-15(2)12-20(23)21-13-18(19-8-5-11-24-19)22-10-9-16-6-3-4-7-17(16)14-22/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,21,23)/p+1/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide?
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide has a molecular weight of 327.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 7525522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).