N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

C21H27N2O+ — CID 8877131

IUPACN-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)C[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C21H26N2O/c1-17(11-12-18-7-3-2-4-8-18)22-21(24)16-23-14-13-19-9-5-6-10-20(19)15-23/h2-4,7-8,13-15,17H,5-6,9-12,16H2,1H3/p+1/t17-/m1/s1
InChIKeySBNFDTPXTCYBEO-QGZVFWFLSA-O
MW323.46 g/mol
LogP2.99
Rot. Bonds6

About N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide

N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (PubChem CID 8877131) has the molecular formula C21H27N2O+ and a molecular weight of 323.46 g/mol. Its IUPAC name is N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
PubChem CID8877131
Molecular FormulaC21H27N2O+
Molecular Weight323.46 g/mol
Exact Mass323.21
IUPAC NameN-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)C[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C21H26N2O/c1-17(11-12-18-7-3-2-4-8-18)22-21(24)16-23-14-13-19-9-5-6-10-20(19)15-23/h2-4,7-8,13-15,17H,5-6,9-12,16H2,1H3/p+1/t17-/m1/s1
InChIKeySBNFDTPXTCYBEO-QGZVFWFLSA-O
XLogP2.99
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypyridin-1-ium-1-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 8751158
2-(4-benzoylpyridin-1-ium-1-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 8859063
N-[(2R)-4-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704780
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552545
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
2-(2-oxopyrrolidin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 47111292
2-(azetidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 64611423
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 1220424

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The IUPAC name of N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide (CID 8877131) is N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide.
What is the SMILES notation for N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The canonical SMILES for N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is C[C@H](CCc1ccccc1)NC(=O)C[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
The InChIKey is SBNFDTPXTCYBEO-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26N2O/c1-17(11-12-18-7-3-2-4-8-18)22-21(24)16-23-14-13-19-9-5-6-10-20(19)15-23/h2-4,7-8,13-15,17H,5-6,9-12,16H2,1H3/p+1/t17-/m1/s1.
What are the key properties of N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide?
N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide has a molecular weight of 323.46 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-phenylbutan-2-yl]-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide is sourced from PubChem (CID 8877131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).