[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium

C18H29ClN3O2+ — CID 8791716

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)NCCC(C)C)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C18H28ClN3O2/c1-5-22(11-17(23)20-9-8-13(2)3)12-18(24)21-16-10-15(19)7-6-14(16)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,20,23)(H,21,24)/p+1
InChIKeyFQODXKNHPULHSP-UHFFFAOYSA-O
MW354.90 g/mol
LogP1.65
Rot. Bonds9

About [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium

[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium (PubChem CID 8791716) has the molecular formula C18H29ClN3O2+ and a molecular weight of 354.90 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium
PubChem CID8791716
Molecular FormulaC18H29ClN3O2+
Molecular Weight354.90 g/mol
Exact Mass354.19
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium
SMILESCC[NH+](CC(=O)NCCC(C)C)CC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C18H28ClN3O2/c1-5-22(11-17(23)20-9-8-13(2)3)12-18(24)21-16-10-15(19)7-6-14(16)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,20,23)(H,21,24)/p+1
InChIKeyFQODXKNHPULHSP-UHFFFAOYSA-O
XLogP1.65
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[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]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-ethylazanium
CID 8780492
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
[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-(2-methylanilino)-2-oxoethyl]-[2-(3-methylbutylamino)-2-oxoethyl]-propylazanium
CID 8810025
[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-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethylazanium
CID 11933392
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-(5-chloro-2-methylphenyl)-2-(5-methylhexylamino)acetamide
CID 115325803
4-amino-N-(5-chloro-2-methylphenyl)pentanamide;hydrochloride
CID 120558801

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium (CID 8791716) is [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium is CC[NH+](CC(=O)NCCC(C)C)CC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium?
The InChIKey is FQODXKNHPULHSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28ClN3O2/c1-5-22(11-17(23)20-9-8-13(2)3)12-18(24)21-16-10-15(19)7-6-14(16)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,20,23)(H,21,24)/p+1.
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium?
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium has a molecular weight of 354.90 g/mol, XLogP of 1.65, 9 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]-ethyl-[2-(3-methylbutylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 8791716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).