[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

C17H22BrN2O2+ — CID 9102647

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)o1
InChIInChI=1S/C17H21BrN2O2/c1-12-4-9-16(22-12)10-20(3)11-17(21)19-13(2)14-5-7-15(18)8-6-14/h4-9,13H,10-11H2,1-3H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeySKFZBSVZVKPIQJ-ZDUSSCGKSA-O
MW366.28 g/mol
LogP2.24
Rot. Bonds6

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (PubChem CID 9102647) has the molecular formula C17H22BrN2O2+ and a molecular weight of 366.28 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
PubChem CID9102647
Molecular FormulaC17H22BrN2O2+
Molecular Weight366.28 g/mol
Exact Mass365.09
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)o1
InChIInChI=1S/C17H21BrN2O2/c1-12-4-9-16(22-12)10-20(3)11-17(21)19-13(2)14-5-7-15(18)8-6-14/h4-9,13H,10-11H2,1-3H3,(H,19,21)/p+1/t13-/m0/s1
InChIKeySKFZBSVZVKPIQJ-ZDUSSCGKSA-O
XLogP2.24
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium with MolForge

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Related Compounds

[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9102608
[5-(4-bromophenyl)furan-2-yl]methyl-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methylazanium
CID 8596739
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711780
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9103197
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024529
N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
[2-(3,4-difluoroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9102886
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8963788
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
N-[1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 47106591

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium (CID 9102647) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)N[C@@H](C)c2ccc(Br)cc2)o1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
The InChIKey is SKFZBSVZVKPIQJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H21BrN2O2/c1-12-4-9-16(22-12)10-20(3)11-17(21)19-13(2)14-5-7-15(18)8-6-14/h4-9,13H,10-11H2,1-3H3,(H,19,21)/p+1/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium has a molecular weight of 366.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium is sourced from PubChem (CID 9102647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).