[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C21H26Cl2N3O2+ — CID 8636423

IUPAC[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl2N3O2/c1-4-26(13-20(27)25-19-11-18(23)8-5-14(19)2)21(28)12-24-15(3)16-6-9-17(22)10-7-16/h5-11,15,24H,4,12-13H2,1-3H3,(H,25,27)/p+1/t15-/m0/s1
InChIKeyUYRRLRLSYYJTPQ-HNNXBMFYSA-O
MW423.36 g/mol
LogP3.41
Rot. Bonds8

About [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 8636423) has the molecular formula C21H26Cl2N3O2+ and a molecular weight of 423.36 g/mol. Its IUPAC name is [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID8636423
Molecular FormulaC21H26Cl2N3O2+
Molecular Weight423.36 g/mol
Exact Mass422.14
IUPAC Name[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C21H25Cl2N3O2/c1-4-26(13-20(27)25-19-11-18(23)8-5-14(19)2)21(28)12-24-15(3)16-6-9-17(22)10-7-16/h5-11,15,24H,4,12-13H2,1-3H3,(H,25,27)/p+1/t15-/m0/s1
InChIKeyUYRRLRLSYYJTPQ-HNNXBMFYSA-O
XLogP3.41
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium with MolForge

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Related Compounds

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-ethylacetamide
CID 8599257
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 7761058
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichloroanilino)-2-oxoethyl]azanium
CID 9335625
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetamide
CID 8908053
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9336345
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050657
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
CID 8539829
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9335080
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]acetamide
CID 8804445
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9041050
2-[[2-(2-acetamidophenoxy)acetyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 9017928

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 8636423) is [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is UYRRLRLSYYJTPQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-4-26(13-20(27)25-19-11-18(23)8-5-14(19)2)21(28)12-24-15(3)16-6-9-17(22)10-7-16/h5-11,15,24H,4,12-13H2,1-3H3,(H,25,27)/p+1/t15-/m0/s1.
What are the key properties of [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 423.36 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8636423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).