[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium

C21H26ClN4O2+ — CID 9348099

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-24(15-20(27)23-18-9-7-17(22)8-10-18)16-21(28)26-13-11-25(12-14-26)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,27)/p+1
InChIKeyRDEXZHGSRBCOCE-UHFFFAOYSA-O
MW401.92 g/mol
LogP1.14
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium

[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium (PubChem CID 9348099) has the molecular formula C21H26ClN4O2+ and a molecular weight of 401.92 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
PubChem CID9348099
Molecular FormulaC21H26ClN4O2+
Molecular Weight401.92 g/mol
Exact Mass401.17
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-24(15-20(27)23-18-9-7-17(22)8-10-18)16-21(28)26-13-11-25(12-14-26)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,27)/p+1
InChIKeyRDEXZHGSRBCOCE-UHFFFAOYSA-O
XLogP1.14
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl]-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylazanium
CID 8593005
(2-anilino-2-oxoethyl)-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592839
methyl-[2-(4-methylanilino)-2-oxoethyl]-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8588773
[2-(3,5-dichloroanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711406
2-chloro-N-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 19099535
methyl-(2-morpholin-4-yl-2-oxoethyl)-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8693187
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949408
methyl-(2-morpholin-4-yl-2-oxoethyl)-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 8711428
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonyl-N-phenylacetamide
CID 39076123
(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium (CID 9348099) is [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
The InChIKey is RDEXZHGSRBCOCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN4O2/c1-24(15-20(27)23-18-9-7-17(22)8-10-18)16-21(28)26-13-11-25(12-14-26)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,23,27)/p+1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium?
[2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium has a molecular weight of 401.92 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]azanium is sourced from PubChem (CID 9348099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).