[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C18H21BrClN2O+ — CID 9335230

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H](NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrClN2O/c1-12(14-5-9-17(20)10-6-14)21-11-18(23)22-13(2)15-3-7-16(19)8-4-15/h3-10,12-13,21H,11H2,1-2H3,(H,22,23)/p+1/t12-,13-/m0/s1
InChIKeyKAKZCYSZVNVYKG-STQMWFEESA-O
MW396.74 g/mol
LogP3.60
Rot. Bonds6

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 9335230) has the molecular formula C18H21BrClN2O+ and a molecular weight of 396.74 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID9335230
Molecular FormulaC18H21BrClN2O+
Molecular Weight396.74 g/mol
Exact Mass395.05
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESC[C@H](NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H20BrClN2O/c1-12(14-5-9-17(20)10-6-14)21-11-18(23)22-13(2)15-3-7-16(19)8-4-15/h3-10,12-13,21H,11H2,1-2H3,(H,22,23)/p+1/t12-,13-/m0/s1
InChIKeyKAKZCYSZVNVYKG-STQMWFEESA-O
XLogP3.60
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.74
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9335122
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9307630
2-(4-bromophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751622
[(1R)-1-(3-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9307606
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7948935
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 26714215
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 8636252
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]azanium
CID 8636263
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8578991
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]azanium
CID 9335490

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 9335230) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is C[C@H](NC(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is KAKZCYSZVNVYKG-STQMWFEESA-O. The full InChI is InChI=1S/C18H20BrClN2O/c1-12(14-5-9-17(20)10-6-14)21-11-18(23)22-13(2)15-3-7-16(19)8-4-15/h3-10,12-13,21H,11H2,1-2H3,(H,22,23)/p+1/t12-,13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 396.74 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 9335230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).