[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium

C21H27ClN3O3+ — CID 8767029

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)24-20(27)14-25(4)13-19(26)23-17-12-15(22)10-11-18(17)28-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyUGFDDSSMLJFYFM-UHFFFAOYSA-O
MW404.92 g/mol
LogP2.50
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 8767029) has the molecular formula C21H27ClN3O3+ and a molecular weight of 404.92 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID8767029
Molecular FormulaC21H27ClN3O3+
Molecular Weight404.92 g/mol
Exact Mass404.17
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C21H26ClN3O3/c1-21(2,3)24-20(27)14-25(4)13-19(26)23-17-12-15(22)10-11-18(17)28-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyUGFDDSSMLJFYFM-UHFFFAOYSA-O
XLogP2.50
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049483
[2-(tert-butylamino)-2-oxoethyl]-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8766648
N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 7830809
3-(2-chlorophenoxy)-N-(5-chloro-2-phenoxyphenyl)propanamide
CID 108789526
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
2-(5-chloro-2-phenoxyanilino)-N-(methylcarbamoyl)acetamide
CID 26526675
N-(5-chloro-2-phenoxyphenyl)-2-(2-propoxyphenoxy)acetamide
CID 18277509
N-(5-chloro-2-phenoxyphenyl)-3-(2,6-dimethoxyphenyl)propanamide
CID 100789597
tert-butyl N-[2-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553596
1-(5-chloro-2-phenoxyphenyl)-3-propylurea
CID 100748519

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium (CID 8767029) is [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is UGFDDSSMLJFYFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O3/c1-21(2,3)24-20(27)14-25(4)13-19(26)23-17-12-15(22)10-11-18(17)28-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 404.92 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8767029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).