(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide

C18H16ClN2O+ — CID 8828594

IUPAC(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@H](C(=O)Nc1cccc(Cl)c1)[n+]1ccc2ccccc2c1
InChIInChI=1S/C18H15ClN2O/c1-13(18(22)20-17-8-4-7-16(19)11-17)21-10-9-14-5-2-3-6-15(14)12-21/h2-13H,1H3/p+1/t13-/m1/s1
InChIKeyKRDNFZPEXRVTDF-CYBMUJFWSA-O
MW311.79 g/mol
LogP3.98
Rot. Bonds3

About (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide

(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide (PubChem CID 8828594) has the molecular formula C18H16ClN2O+ and a molecular weight of 311.79 g/mol. Its IUPAC name is (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
PubChem CID8828594
Molecular FormulaC18H16ClN2O+
Molecular Weight311.79 g/mol
Exact Mass311.09
IUPAC Name(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@H](C(=O)Nc1cccc(Cl)c1)[n+]1ccc2ccccc2c1
InChIInChI=1S/C18H15ClN2O/c1-13(18(22)20-17-8-4-7-16(19)11-17)21-10-9-14-5-2-3-6-15(14)12-21/h2-13H,1H3/p+1/t13-/m1/s1
InChIKeyKRDNFZPEXRVTDF-CYBMUJFWSA-O
XLogP3.98
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.98
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

(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828976
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
(2S)-2-chloro-N-(3-chlorophenyl)propanamide
CID 2404784
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
(2R,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385866
(2S,3S)-2,3-dichloro-N-(3-chlorophenyl)butanamide
CID 7385868
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
(2R)-2-(benzylamino)-N-(3-chlorophenyl)propanamide
CID 2608999
1-(3-chlorophenyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]urea
CID 8757601
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-propylazanium
CID 2412456

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The IUPAC name of (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide (CID 8828594) is (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide.
What is the SMILES notation for (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The canonical SMILES for (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide is C[C@H](C(=O)Nc1cccc(Cl)c1)[n+]1ccc2ccccc2c1.
What is the InChIKey of (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The InChIKey is KRDNFZPEXRVTDF-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H15ClN2O/c1-13(18(22)20-17-8-4-7-16(19)11-17)21-10-9-14-5-2-3-6-15(14)12-21/h2-13H,1H3/p+1/t13-/m1/s1.
What are the key properties of (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide has a molecular weight of 311.79 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide is sourced from PubChem (CID 8828594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).