[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium

C21H27ClN3O2+ — CID 9037200

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
SMILESCC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C21H26ClN3O2/c1-4-18(16-11-9-15(2)10-12-16)23-20(26)13-25(3)14-21(27)24-19-8-6-5-7-17(19)22/h5-12,18H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t18-/m1/s1
InChIKeyZYACCHQLXAEOQE-GOSISDBHSA-O
MW388.92 g/mol
LogP2.37
Rot. Bonds8

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium (PubChem CID 9037200) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
PubChem CID9037200
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
SMILESCC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)c1ccc(C)cc1
InChIInChI=1S/C21H26ClN3O2/c1-4-18(16-11-9-15(2)10-12-16)23-20(26)13-25(3)14-21(27)24-19-8-6-5-7-17(19)22/h5-12,18H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t18-/m1/s1
InChIKeyZYACCHQLXAEOQE-GOSISDBHSA-O
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]amino]acetamide
CID 9037201
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8676023
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(2-chlorophenyl)acetamide
CID 9263506
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2-chlorophenyl)acetamide
CID 9263511
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304035
(E)-3-(2-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 92680336
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
CID 8843050
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8555821
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8843903

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium (CID 9037200) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium is CC[C@@H](NC(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)c1ccc(C)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
The InChIKey is ZYACCHQLXAEOQE-GOSISDBHSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-4-18(16-11-9-15(2)10-12-16)23-20(26)13-25(3)14-21(27)24-19-8-6-5-7-17(19)22/h5-12,18H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/p+1/t18-/m1/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium has a molecular weight of 388.92 g/mol, XLogP of 2.37, 8 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-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9037200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).