[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

C19H24Cl2N3O+ — CID 7495893

IUPAC[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H23Cl2N3O/c1-23(2)15-8-5-13(6-9-15)18(24(3)4)12-22-19(25)16-11-14(20)7-10-17(16)21/h5-11,18H,12H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyIATCGPKSXKVSSK-GOSISDBHSA-O
MW381.33 g/mol
LogP2.67
Rot. Bonds6

About [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium

[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (PubChem CID 7495893) has the molecular formula C19H24Cl2N3O+ and a molecular weight of 381.33 g/mol. Its IUPAC name is [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
PubChem CID7495893
Molecular FormulaC19H24Cl2N3O+
Molecular Weight381.33 g/mol
Exact Mass380.13
IUPAC Name[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
SMILESCN(C)c1ccc([C@@H](CNC(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1
InChIInChI=1S/C19H23Cl2N3O/c1-23(2)15-8-5-13(6-9-15)18(24(3)4)12-22-19(25)16-11-14(20)7-10-17(16)21/h5-11,18H,12H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1
InChIKeyIATCGPKSXKVSSK-GOSISDBHSA-O
XLogP2.67
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495923
[(1S)-2-[(3-chlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7495921
[(1R)-2-[(2-chloro-4-nitrobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496069
[(1S)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-1-carbonylamino)ethyl]-dimethylazanium
CID 7496006
[(1S)-2-[(2,4-dichlorobenzoyl)amino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8008987
[(1S)-2-[[2-(3-chloroanilino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7192147
[(1R)-1-[4-(dimethylamino)phenyl]-2-[(3-methylbenzoyl)amino]ethyl]-dimethylazanium
CID 7496063
[(1R)-1-[4-(dimethylamino)phenyl]-2-(naphthalene-2-carbonylamino)ethyl]-dimethylazanium
CID 7496036
[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496032
[(1R)-2-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639390
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495842
[(1R)-1-[4-(dimethylamino)phenyl]-2-[[2-(3-methylphenyl)acetyl]amino]ethyl]-dimethylazanium
CID 7495970

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium (CID 7495893) is [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is CN(C)c1ccc([C@@H](CNC(=O)c2cc(Cl)ccc2Cl)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
The InChIKey is IATCGPKSXKVSSK-GOSISDBHSA-O. The full InChI is InChI=1S/C19H23Cl2N3O/c1-23(2)15-8-5-13(6-9-15)18(24(3)4)12-22-19(25)16-11-14(20)7-10-17(16)21/h5-11,18H,12H2,1-4H3,(H,22,25)/p+1/t18-/m1/s1.
What are the key properties of [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium?
[(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium has a molecular weight of 381.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2,5-dichlorobenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium is sourced from PubChem (CID 7495893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).