[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium

C18H18Cl2N3O+ — CID 9041069

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O/c1-12(16-7-4-14(19)10-17(16)20)22-11-18(24)23-15-5-2-13(3-6-15)8-9-21/h2-7,10,12,22H,8,11H2,1H3,(H,23,24)/p+1/t12-/m1/s1
InChIKeyJSNSROBGHFYBSX-GFCCVEGCSA-O
MW363.27 g/mol
LogP3.32
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium (PubChem CID 9041069) has the molecular formula C18H18Cl2N3O+ and a molecular weight of 363.27 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
PubChem CID9041069
Molecular FormulaC18H18Cl2N3O+
Molecular Weight363.27 g/mol
Exact Mass362.08
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O/c1-12(16-7-4-14(19)10-17(16)20)22-11-18(24)23-15-5-2-13(3-6-15)8-9-21/h2-7,10,12,22H,8,11H2,1H3,(H,23,24)/p+1/t12-/m1/s1
InChIKeyJSNSROBGHFYBSX-GFCCVEGCSA-O
XLogP3.32
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium with MolForge

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 9031907
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253909
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253769
[(1R)-1-(2-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9306915
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9253921
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]azanium
CID 9001662
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 9043932
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(4-ethylanilino)-2-oxoethyl]azanium
CID 9330951

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium (CID 9041069) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
The InChIKey is JSNSROBGHFYBSX-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H17Cl2N3O/c1-12(16-7-4-14(19)10-17(16)20)22-11-18(24)23-15-5-2-13(3-6-15)8-9-21/h2-7,10,12,22H,8,11H2,1H3,(H,23,24)/p+1/t12-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium has a molecular weight of 363.27 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium is sourced from PubChem (CID 9041069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).