(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium

C18H21ClFN2O2+ — CID 9136576

IUPAC(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H20ClFN2O2/c1-22(11-14-9-15(19)5-8-17(14)24-2)12-18(23)21-10-13-3-6-16(20)7-4-13/h3-9H,10-12H2,1-2H3,(H,21,23)/p+1
InChIKeySKDDUDKTBADAEJ-UHFFFAOYSA-O
MW351.83 g/mol
LogP1.82
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium

(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium (PubChem CID 9136576) has the molecular formula C18H21ClFN2O2+ and a molecular weight of 351.83 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
PubChem CID9136576
Molecular FormulaC18H21ClFN2O2+
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)CC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H20ClFN2O2/c1-22(11-14-9-15(19)5-8-17(14)24-2)12-18(23)21-10-13-3-6-16(20)7-4-13/h3-9H,10-12H2,1-2H3,(H,21,23)/p+1
InChIKeySKDDUDKTBADAEJ-UHFFFAOYSA-O
XLogP1.82
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136574
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136480
(4-fluorophenyl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9251927
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
(5-chloro-2-methoxyphenyl)methyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9136454
(5-chloro-2-methoxyphenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8556790
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 2555052
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9136682
(5-chloro-2-methoxyphenyl)methyl-[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 9137366
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 9136688
(3-fluorophenyl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 8909166

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium (CID 9136576) is (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)CC(=O)NCc1ccc(F)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium?
The InChIKey is SKDDUDKTBADAEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClFN2O2/c1-22(11-14-9-15(19)5-8-17(14)24-2)12-18(23)21-10-13-3-6-16(20)7-4-13/h3-9H,10-12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium?
(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium has a molecular weight of 351.83 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9136576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).