[(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium

C18H19ClN3O+ — CID 9389581

IUPAC[(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O/c1-22(2)17(15-5-3-4-6-16(15)19)12-21-18(23)14-9-7-13(11-20)8-10-14/h3-10,17H,12H2,1-2H3,(H,21,23)/p+1/t17-/m0/s1
InChIKeyXDOURRWMEHKCOO-KRWDZBQOSA-O
MW328.82 g/mol
LogP1.83
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium

[(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium (PubChem CID 9389581) has the molecular formula C18H19ClN3O+ and a molecular weight of 328.82 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium
PubChem CID9389581
Molecular FormulaC18H19ClN3O+
Molecular Weight328.82 g/mol
Exact Mass328.12
IUPAC Name[(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium
SMILESC[NH+](C)[C@@H](CNC(=O)c1ccc(C#N)cc1)c1ccccc1Cl
InChIInChI=1S/C18H18ClN3O/c1-22(2)17(15-5-3-4-6-16(15)19)12-21-18(23)14-9-7-13(11-20)8-10-14/h3-10,17H,12H2,1-2H3,(H,21,23)/p+1/t17-/m0/s1
InChIKeyXDOURRWMEHKCOO-KRWDZBQOSA-O
XLogP1.83
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-cyanobenzamide
CID 9302511
[(1R)-1-(2-chlorophenyl)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl]-dimethylazanium
CID 8916153
N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
[(1S)-1-(2-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 8916186
4-cyano-N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 26750941
N-[2-(2-chlorophenyl)-2-hydroxypropyl]-4-cyanobenzamide
CID 86793655
4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
CID 69484483
4-cyano-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]benzamide
CID 111451257
4-cyano-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47026894
1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109047331

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium?
The IUPAC name of [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium (CID 9389581) is [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium is C[NH+](C)[C@@H](CNC(=O)c1ccc(C#N)cc1)c1ccccc1Cl.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium?
The InChIKey is XDOURRWMEHKCOO-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H18ClN3O/c1-22(2)17(15-5-3-4-6-16(15)19)12-21-18(23)14-9-7-13(11-20)8-10-14/h3-10,17H,12H2,1-2H3,(H,21,23)/p+1/t17-/m0/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium?
[(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium has a molecular weight of 328.82 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)-2-[(4-cyanobenzoyl)amino]ethyl]-dimethylazanium is sourced from PubChem (CID 9389581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).