(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium

C20H25ClFN2O3+ — CID 9197331

IUPAC(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CCNC(=O)C[NH+](C)Cc2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C20H24ClFN2O3/c1-24(12-15-16(21)5-4-6-17(15)22)13-20(25)23-10-9-14-7-8-18(26-2)19(11-14)27-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,23,25)/p+1
InChIKeyQWOZLXKAHBLFCE-UHFFFAOYSA-O
MW395.88 g/mol
LogP1.87
Rot. Bonds9

About (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium (PubChem CID 9197331) has the molecular formula C20H25ClFN2O3+ and a molecular weight of 395.88 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
PubChem CID9197331
Molecular FormulaC20H25ClFN2O3+
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CCNC(=O)C[NH+](C)Cc2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C20H24ClFN2O3/c1-24(12-15-16(21)5-4-6-17(15)22)13-20(25)23-10-9-14-7-8-18(26-2)19(11-14)27-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,23,25)/p+1
InChIKeyQWOZLXKAHBLFCE-UHFFFAOYSA-O
XLogP1.87
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 2555052
(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197406
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136574
(2-chloro-6-fluorophenyl)methyl-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197396
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698907
3-(2,6-dichlorophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100603372
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136480
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7769079
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
2-(3-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 10496902

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium (CID 9197331) is (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium is COc1ccc(CCNC(=O)C[NH+](C)Cc2c(F)cccc2Cl)cc1OC.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
The InChIKey is QWOZLXKAHBLFCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClFN2O3/c1-24(12-15-16(21)5-4-6-17(15)22)13-20(25)23-10-9-14-7-8-18(26-2)19(11-14)27-3/h4-8,11H,9-10,12-13H2,1-3H3,(H,23,25)/p+1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium has a molecular weight of 395.88 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9197331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).