[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H24Cl2N3O2+ — CID 9124102

IUPAC[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H23Cl2N3O2/c1-13(17-9-8-16(21)10-18(17)22)24-19(26)12-25(3)11-14-4-6-15(7-5-14)20(27)23-2/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,26)/p+1/t13-/m0/s1
InChIKeyHDRVJLFLCWCKBO-ZDUSSCGKSA-O
MW409.34 g/mol
LogP2.25
Rot. Bonds7

About [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124102) has the molecular formula C20H24Cl2N3O2+ and a molecular weight of 409.34 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124102
Molecular FormulaC20H24Cl2N3O2+
Molecular Weight409.34 g/mol
Exact Mass408.12
IUPAC Name[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H23Cl2N3O2/c1-13(17-9-8-16(21)10-18(17)22)24-19(26)12-25(3)11-14-4-6-15(7-5-14)20(27)23-2/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,26)/p+1/t13-/m0/s1
InChIKeyHDRVJLFLCWCKBO-ZDUSSCGKSA-O
XLogP2.25
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124780
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124754
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798215
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124767
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125995
1,3-benzothiazol-2-ylmethyl-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8802852
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253002
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9126045
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024529
4-[(carbamoylamino)methyl]-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 78772937
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124102) is [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is HDRVJLFLCWCKBO-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H23Cl2N3O2/c1-13(17-9-8-16(21)10-18(17)22)24-19(26)12-25(3)11-14-4-6-15(7-5-14)20(27)23-2/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,26)/p+1/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 409.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).