[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium

C14H17Cl3N3O2+ — CID 9052711

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)CC(=O)NC1CC1
InChIInChI=1S/C14H16Cl3N3O2/c1-20(6-13(21)18-8-2-3-8)7-14(22)19-12-5-10(16)9(15)4-11(12)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyXBYIUNJXWXYDKX-UHFFFAOYSA-O
MW365.67 g/mol
LogP1.38
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium

[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium (PubChem CID 9052711) has the molecular formula C14H17Cl3N3O2+ and a molecular weight of 365.67 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
PubChem CID9052711
Molecular FormulaC14H17Cl3N3O2+
Molecular Weight365.67 g/mol
Exact Mass364.04
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)CC(=O)NC1CC1
InChIInChI=1S/C14H16Cl3N3O2/c1-20(6-13(21)18-8-2-3-8)7-14(22)19-12-5-10(16)9(15)4-11(12)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyXBYIUNJXWXYDKX-UHFFFAOYSA-O
XLogP1.38
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methyl-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]azanium
CID 9303266
[2-(cyclopropylamino)-2-oxoethyl]-[2-(2-ethoxyanilino)-2-oxoethyl]-methylazanium
CID 9052823
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9222232
[2-(cyclopropylamino)-2-oxoethyl]-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylazanium
CID 9052930
[2-(cyclopropylamino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9053319
2-[(3R)-3-(cyclopropylcarbamoylamino)pyrrolidin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 99783586
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910250
[2-(cyclopropylamino)-2-oxoethyl]-[2-(2,5-dichlorophenyl)sulfanylethyl]-methylazanium
CID 8909551
2-(cyclohexylamino)-N-(2,4,5-trichlorophenyl)acetamide
CID 54815310
N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide
CID 34622925
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197489
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053233

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium (CID 9052711) is [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium is C[NH+](CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)CC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
The InChIKey is XBYIUNJXWXYDKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16Cl3N3O2/c1-20(6-13(21)18-8-2-3-8)7-14(22)19-12-5-10(16)9(15)4-11(12)17/h4-5,8H,2-3,6-7H2,1H3,(H,18,21)(H,19,22)/p+1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium?
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium has a molecular weight of 365.67 g/mol, XLogP of 1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]azanium is sourced from PubChem (CID 9052711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).