[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium

C21H30ClN4O2+ — CID 8791807

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H29ClN4O2/c1-4-26(13-19(27)24-18-12-17(22)9-8-16(18)2)14-20(28)25(3)21(15-23)10-6-5-7-11-21/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,24,27)/p+1
InChIKeyHNCIVLMGIGTDTK-UHFFFAOYSA-O
MW405.95 g/mol
LogP2.18
Rot. Bonds7

About [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium (PubChem CID 8791807) has the molecular formula C21H30ClN4O2+ and a molecular weight of 405.95 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium
PubChem CID8791807
Molecular FormulaC21H30ClN4O2+
Molecular Weight405.95 g/mol
Exact Mass405.21
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N(C)C1(C#N)CCCCC1
InChIInChI=1S/C21H29ClN4O2/c1-4-26(13-19(27)24-18-12-17(22)9-8-16(18)2)14-20(28)25(3)21(15-23)10-6-5-7-11-21/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,24,27)/p+1
InChIKeyHNCIVLMGIGTDTK-UHFFFAOYSA-O
XLogP2.18
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium with MolForge

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Related Compounds

[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-[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]-ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8780392
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
CID 11933392
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8711982
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]azanium
CID 8780465
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-ethylazanium
CID 8791833
N-(5-chloro-2-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 43405018

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium (CID 8791807) is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N(C)C1(C#N)CCCCC1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium?
The InChIKey is HNCIVLMGIGTDTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29ClN4O2/c1-4-26(13-19(27)24-18-12-17(22)9-8-16(18)2)14-20(28)25(3)21(15-23)10-6-5-7-11-21/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,24,27)/p+1.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium?
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium has a molecular weight of 405.95 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8791807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).