(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium

C20H26BrN2O2+ — CID 8810459

IUPAC(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium
SMILESCOc1ccc(Br)cc1C[NH+](C)CC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C20H25BrN2O2/c1-15(2)23(18-8-6-5-7-9-18)20(24)14-22(3)13-16-12-17(21)10-11-19(16)25-4/h5-12,15H,13-14H2,1-4H3/p+1
InChIKeyJKAKLHDMRHKRTD-UHFFFAOYSA-O
MW406.34 g/mol
LogP2.91
Rot. Bonds7

About (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium

(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium (PubChem CID 8810459) has the molecular formula C20H26BrN2O2+ and a molecular weight of 406.34 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium
PubChem CID8810459
Molecular FormulaC20H26BrN2O2+
Molecular Weight406.34 g/mol
Exact Mass405.12
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium
SMILESCOc1ccc(Br)cc1C[NH+](C)CC(=O)N(c1ccccc1)C(C)C
InChIInChI=1S/C20H25BrN2O2/c1-15(2)23(18-8-6-5-7-9-18)20(24)14-22(3)13-16-12-17(21)10-11-19(16)25-4/h5-12,15H,13-14H2,1-4H3/p+1
InChIKeyJKAKLHDMRHKRTD-UHFFFAOYSA-O
XLogP2.91
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methoxyphenyl)methyl-methyl-[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 8810519
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 7701603
(5-bromo-2-methoxyphenyl)methyl-[2-(butylamino)-2-oxoethyl]-methylazanium
CID 8810475
(5-bromo-2-methoxyphenyl)methyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylazanium
CID 9103940
(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9103818
(5-bromo-2-methoxyphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 2657721
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]azanium
CID 8805322
2-[5-[(5-bromo-2-methoxyphenyl)methyl]tetrazol-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 102563822
(5-bromo-2-methoxyphenyl)methyl-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylazanium
CID 9039741
N-(1-aminopropan-2-yl)-2-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 119583075

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium (CID 8810459) is (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium is COc1ccc(Br)cc1C[NH+](C)CC(=O)N(c1ccccc1)C(C)C.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium?
The InChIKey is JKAKLHDMRHKRTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25BrN2O2/c1-15(2)23(18-8-6-5-7-9-18)20(24)14-22(3)13-16-12-17(21)10-11-19(16)25-4/h5-12,15H,13-14H2,1-4H3/p+1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium?
(5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium has a molecular weight of 406.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-methyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]azanium is sourced from PubChem (CID 8810459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).