[2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium

C21H27ClN3O2+ — CID 9041416

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium
SMILESCCN(CC)C(=O)[C@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H26ClN3O2/c1-4-25(5-2)21(27)20(16-11-7-6-8-12-16)24(3)15-19(26)23-18-14-10-9-13-17(18)22/h6-14,20H,4-5,15H2,1-3H3,(H,23,26)/p+1/t20-/m0/s1
InChIKeyBCONRTZLGKMWDZ-FQEVSTJZSA-O
MW388.92 g/mol
LogP2.40
Rot. Bonds8

About [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium (PubChem CID 9041416) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium
PubChem CID9041416
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium
SMILESCCN(CC)C(=O)[C@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H26ClN3O2/c1-4-25(5-2)21(27)20(16-11-7-6-8-12-16)24(3)15-19(26)23-18-14-10-9-13-17(18)22/h6-14,20H,4-5,15H2,1-3H3,(H,23,26)/p+1/t20-/m0/s1
InChIKeyBCONRTZLGKMWDZ-FQEVSTJZSA-O
XLogP2.40
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium with MolForge

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Related Compounds

[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9040030
[(2R)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 9036580
[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9043917
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(diethylamino)-N-methyl-2-phenylacetamide
CID 56538645
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-methylazanium
CID 2689165
[2-(2-chloroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772957
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 2515495
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]azanium
CID 8676023
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]azanium
CID 8789372
5-(2-chloroanilino)-2-ethyl-3-methyl-5-oxopentanoic acid
CID 3152083
[2-(2-chloroanilino)-2-oxoethyl]-[(2S)-2-cyanopropyl]-methylazanium
CID 8843050
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 8551653

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium (CID 9041416) is [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium is CCN(CC)C(=O)[C@H](c1ccccc1)[NH+](C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium?
The InChIKey is BCONRTZLGKMWDZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-4-25(5-2)21(27)20(16-11-7-6-8-12-16)24(3)15-19(26)23-18-14-10-9-13-17(18)22/h6-14,20H,4-5,15H2,1-3H3,(H,23,26)/p+1/t20-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium has a molecular weight of 388.92 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-methylazanium is sourced from PubChem (CID 9041416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).