[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium

C23H31ClN4O2+2 — CID 8843202

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
SMILESC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C23H29ClN4O2/c1-18(19-8-4-3-5-9-19)27-12-14-28(15-13-27)23(30)17-26(2)16-22(29)25-21-11-7-6-10-20(21)24/h3-11,18H,12-17H2,1-2H3,(H,25,29)/p+2/t18-/m0/s1
InChIKeyIAXBZTYRGUQVQV-SFHVURJKSA-P
MW430.98 g/mol
LogP0.28
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium (PubChem CID 8843202) has the molecular formula C23H31ClN4O2+2 and a molecular weight of 430.98 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
PubChem CID8843202
Molecular FormulaC23H31ClN4O2+2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
SMILESC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C23H29ClN4O2/c1-18(19-8-4-3-5-9-19)27-12-14-28(15-13-27)23(30)17-26(2)16-22(29)25-21-11-7-6-10-20(21)24/h3-11,18H,12-17H2,1-2H3,(H,25,29)/p+2/t18-/m0/s1
InChIKeyIAXBZTYRGUQVQV-SFHVURJKSA-P
XLogP0.28
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
CID 2050836
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8676023
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 7145137
[2-(2-chloroanilino)-2-oxoethyl]-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylazanium
CID 8842566
N-(2-chlorophenyl)-2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]acetamide
CID 9020714
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8789359
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9036328
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
CID 9348099
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
4-(4-acetylpiperazin-1-yl)-N-(2-chlorophenyl)-4-oxobutanamide
CID 9032040
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
CID 8843050

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium (CID 8843202) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium is C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)C[NH+](C)CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
The InChIKey is IAXBZTYRGUQVQV-SFHVURJKSA-P. The full InChI is InChI=1S/C23H29ClN4O2/c1-18(19-8-4-3-5-9-19)27-12-14-28(15-13-27)23(30)17-26(2)16-22(29)25-21-11-7-6-10-20(21)24/h3-11,18H,12-17H2,1-2H3,(H,25,29)/p+2/t18-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium has a molecular weight of 430.98 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 8843202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).