[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium

C23H31ClN3O2+ — CID 8780428

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
SMILESCC[C@H](C)c1ccccc1NC(=O)C[NH+](CC)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C23H30ClN3O2/c1-5-16(3)19-9-7-8-10-20(19)25-22(28)14-27(6-2)15-23(29)26-21-13-18(24)12-11-17(21)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,25,28)(H,26,29)/p+1/t16-/m0/s1
InChIKeyIAPTYOSOLNIQJD-INIZCTEOSA-O
MW416.97 g/mol
LogP3.64
Rot. Bonds9

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium (PubChem CID 8780428) has the molecular formula C23H31ClN3O2+ and a molecular weight of 416.97 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
PubChem CID8780428
Molecular FormulaC23H31ClN3O2+
Molecular Weight416.97 g/mol
Exact Mass416.21
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
SMILESCC[C@H](C)c1ccccc1NC(=O)C[NH+](CC)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C23H30ClN3O2/c1-5-16(3)19-9-7-8-10-20(19)25-22(28)14-27(6-2)15-23(29)26-21-13-18(24)12-11-17(21)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,25,28)(H,26,29)/p+1/t16-/m0/s1
InChIKeyIAPTYOSOLNIQJD-INIZCTEOSA-O
XLogP3.64
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8780392
N-(2-butan-2-ylphenyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 108511864
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl]azanium
CID 8791722
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8791716
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029857
2-(2-butan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 4937449
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 9167151
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-ethylazanium
CID 8791833
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-ethylazanium
CID 8780492
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2,6-dimethylphenoxy)acetamide
CID 7936062

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium (CID 8780428) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium is CC[C@H](C)c1ccccc1NC(=O)C[NH+](CC)CC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium?
The InChIKey is IAPTYOSOLNIQJD-INIZCTEOSA-O. The full InChI is InChI=1S/C23H30ClN3O2/c1-5-16(3)19-9-7-8-10-20(19)25-22(28)14-27(6-2)15-23(29)26-21-13-18(24)12-11-17(21)4/h7-13,16H,5-6,14-15H2,1-4H3,(H,25,28)(H,26,29)/p+1/t16-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium has a molecular weight of 416.97 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8780428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).