[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H25BrN3O2+ — CID 9124754

IUPAC[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N[C@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C20H24BrN3O2/c1-14(17-6-4-5-7-18(17)21)23-19(25)13-24(3)12-15-8-10-16(11-9-15)20(26)22-2/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)/p+1/t14-/m1/s1
InChIKeyGVVXINKXNOLXFR-CQSZACIVSA-O
MW419.34 g/mol
LogP1.70
Rot. Bonds7

About [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124754) has the molecular formula C20H25BrN3O2+ and a molecular weight of 419.34 g/mol. Its IUPAC name is [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124754
Molecular FormulaC20H25BrN3O2+
Molecular Weight419.34 g/mol
Exact Mass418.11
IUPAC Name[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)CC(=O)N[C@H](C)c2ccccc2Br)cc1
InChIInChI=1S/C20H24BrN3O2/c1-14(17-6-4-5-7-18(17)21)23-19(25)13-24(3)12-15-8-10-16(11-9-15)20(26)22-2/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)/p+1/t14-/m1/s1
InChIKeyGVVXINKXNOLXFR-CQSZACIVSA-O
XLogP1.70
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124102
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124767
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124780
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
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9125720
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(chloromethyl)benzamide
CID 81383110
[2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9126045
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123064
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 9050173
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-[1-(2-bromophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 51149312

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124754) is [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)CC(=O)N[C@H](C)c2ccccc2Br)cc1.
What is the InChIKey of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is GVVXINKXNOLXFR-CQSZACIVSA-O. The full InChI is InChI=1S/C20H24BrN3O2/c1-14(17-6-4-5-7-18(17)21)23-19(25)13-24(3)12-15-8-10-16(11-9-15)20(26)22-2/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,23,25)/p+1/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 419.34 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).