[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium

C21H33ClN3O2+ — CID 11933392

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H32ClN3O2/c1-5-25(12-20(26)23-18-8-6-7-14(2)16(18)4)13-21(27)24-19-11-17(22)10-9-15(19)3/h9-11,14,16,18H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/p+1/t14-,16-,18+/m0/s1
InChIKeyWEVIBHNVHIXFEO-QILLFSRXSA-O
MW394.97 g/mol
LogP2.43
Rot. Bonds7

About [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium (PubChem CID 11933392) has the molecular formula C21H33ClN3O2+ and a molecular weight of 394.97 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
PubChem CID11933392
Molecular FormulaC21H33ClN3O2+
Molecular Weight394.97 g/mol
Exact Mass394.23
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C21H32ClN3O2/c1-5-25(12-20(26)23-18-8-6-7-14(2)16(18)4)13-21(27)24-19-11-17(22)10-9-15(19)3/h9-11,14,16,18H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/p+1/t14-,16-,18+/m0/s1
InChIKeyWEVIBHNVHIXFEO-QILLFSRXSA-O
XLogP2.43
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11933395
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-ethylazanium
CID 8780492
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8791716
[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-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8780392
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium
CID 8780465
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780428
[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-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium
CID 8791807
2-(2,5-dichlorophenyl)sulfanyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917970
N-(4-chloro-2-nitrophenyl)-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 112770341

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium (CID 11933392) is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium?
The InChIKey is WEVIBHNVHIXFEO-QILLFSRXSA-O. The full InChI is InChI=1S/C21H32ClN3O2/c1-5-25(12-20(26)23-18-8-6-7-14(2)16(18)4)13-21(27)24-19-11-17(22)10-9-15(19)3/h9-11,14,16,18H,5-8,12-13H2,1-4H3,(H,23,26)(H,24,27)/p+1/t14-,16-,18+/m0/s1.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium?
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium has a molecular weight of 394.97 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 11933392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).