[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

C21H27ClN3O2+ — CID 9167151

IUPAC[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@H](C)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-4-15(2)18-7-5-6-8-19(18)24-21(27)14-25(3)13-20(26)23-17-11-9-16(22)10-12-17/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t15-/m0/s1
InChIKeyGXSGDLXSNGKUIW-HNNXBMFYSA-O
MW388.92 g/mol
LogP2.95
Rot. Bonds8

About [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9167151) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
PubChem CID9167151
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
SMILESCC[C@H](C)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-4-15(2)18-7-5-6-8-19(18)24-21(27)14-25(3)13-20(26)23-17-11-9-16(22)10-12-17/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t15-/m0/s1
InChIKeyGXSGDLXSNGKUIW-HNNXBMFYSA-O
XLogP2.95
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222089
1-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636973
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 889834
(4-bromophenyl)methyl-[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methylazanium
CID 9040266
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9252911
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780428
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222615
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium (CID 9167151) is [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium is CC[C@H](C)c1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is GXSGDLXSNGKUIW-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-4-15(2)18-7-5-6-8-19(18)24-21(27)14-25(3)13-20(26)23-17-11-9-16(22)10-12-17/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t15-/m0/s1.
What are the key properties of [2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium?
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.92 g/mol, XLogP of 2.95, 8 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-(4-chloroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9167151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).