[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C21H27ClN3O2+ — CID 9288101

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H26ClN3O2/c1-15-5-4-6-19(16(15)2)24-21(27)14-25(3)13-20(26)23-12-11-17-7-9-18(22)10-8-17/h4-10H,11-14H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyBQYHSGCGTDTKIL-UHFFFAOYSA-O
MW388.92 g/mol
LogP1.77
Rot. Bonds8

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9288101) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID9288101
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H26ClN3O2/c1-15-5-4-6-19(16(15)2)24-21(27)14-25(3)13-20(26)23-12-11-17-7-9-18(22)10-8-17/h4-10H,11-14H2,1-3H3,(H,23,26)(H,24,27)/p+1
InChIKeyBQYHSGCGTDTKIL-UHFFFAOYSA-O
XLogP1.77
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287746
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250786
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302794
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8710007
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-ethylazanium
CID 8780492
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288108
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
1-(3-chloro-2-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891823

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 9288101) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)C[NH+](C)CC(=O)NCCc2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is BQYHSGCGTDTKIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-15-5-4-6-19(16(15)2)24-21(27)14-25(3)13-20(26)23-12-11-17-7-9-18(22)10-8-17/h4-10H,11-14H2,1-3H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.92 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9288101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).