[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium

C21H26Cl2N3O2+ — CID 9041050

IUPAC[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H25Cl2N3O2/c1-13-5-6-14(2)19(9-13)25-20(27)12-26(4)21(28)11-24-15(3)17-8-7-16(22)10-18(17)23/h5-10,15,24H,11-12H2,1-4H3,(H,25,27)/p+1/t15-/m0/s1
InChIKeyMMSBVYXNIBJCPR-HNNXBMFYSA-O
MW423.36 g/mol
LogP3.33
Rot. Bonds7

About [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium

[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium (PubChem CID 9041050) has the molecular formula C21H26Cl2N3O2+ and a molecular weight of 423.36 g/mol. Its IUPAC name is [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
PubChem CID9041050
Molecular FormulaC21H26Cl2N3O2+
Molecular Weight423.36 g/mol
Exact Mass422.14
IUPAC Name[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H25Cl2N3O2/c1-13-5-6-14(2)19(9-13)25-20(27)12-26(4)21(28)11-24-15(3)17-8-7-16(22)10-18(17)23/h5-10,15,24H,11-12H2,1-4H3,(H,25,27)/p+1/t15-/m0/s1
InChIKeyMMSBVYXNIBJCPR-HNNXBMFYSA-O
XLogP3.33
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
benzhydryl-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9035467
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
2-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8914683
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9043922
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
CID 9253655
2-(2,6-dichlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 2672667
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 8598670
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]azanium
CID 9253853
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 7816336
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636423
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 9480001

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium (CID 9041050) is [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium is Cc1ccc(C)c(NC(=O)CN(C)C(=O)C[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium?
The InChIKey is MMSBVYXNIBJCPR-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-13-5-6-14(2)19(9-13)25-20(27)12-26(4)21(28)11-24-15(3)17-8-7-16(22)10-18(17)23/h5-10,15,24H,11-12H2,1-4H3,(H,25,27)/p+1/t15-/m0/s1.
What are the key properties of [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium?
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium has a molecular weight of 423.36 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium is sourced from PubChem (CID 9041050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).