N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide

C21H23N2O+ — CID 8829312

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H22N2O/c1-3-16(2)17-8-10-20(11-9-17)22-21(24)15-23-13-12-18-6-4-5-7-19(18)14-23/h4-14,16H,3,15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyPWNQQCDADMRCBZ-MRXNPFEDSA-O
MW319.43 g/mol
LogP4.28
Rot. Bonds5

About N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide

N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide (PubChem CID 8829312) has the molecular formula C21H23N2O+ and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
PubChem CID8829312
Molecular FormulaC21H23N2O+
Molecular Weight319.43 g/mol
Exact Mass319.18
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H22N2O/c1-3-16(2)17-8-10-20(11-9-17)22-21(24)15-23-13-12-18-6-4-5-7-19(18)14-23/h4-14,16H,3,15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyPWNQQCDADMRCBZ-MRXNPFEDSA-O
XLogP4.28
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.28
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

N-[4-[(2S)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876596
N-[4-[(2R)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876594
2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 8831329
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745
N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8829211
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
N-[4-[(2R)-butan-2-yl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 7765844
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 2668849
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide (CID 8829312) is N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide is CC[C@@H](C)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide?
The InChIKey is PWNQQCDADMRCBZ-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H22N2O/c1-3-16(2)17-8-10-20(11-9-17)22-21(24)15-23-13-12-18-6-4-5-7-19(18)14-23/h4-14,16H,3,15H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide?
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide has a molecular weight of 319.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide is sourced from PubChem (CID 8829312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).