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

C19H23ClFN2O3+ — CID 2555052

IUPAC(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)Cc2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C19H22ClFN2O3/c1-23(11-14-15(20)5-4-6-16(14)21)12-19(24)22-10-13-7-8-17(25-2)18(9-13)26-3/h4-9H,10-12H2,1-3H3,(H,22,24)/p+1
InChIKeyJOARMDZCCYWBRS-UHFFFAOYSA-O
MW381.86 g/mol
LogP1.83
Rot. Bonds8

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

(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium (PubChem CID 2555052) has the molecular formula C19H23ClFN2O3+ and a molecular weight of 381.86 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
PubChem CID2555052
Molecular FormulaC19H23ClFN2O3+
Molecular Weight381.86 g/mol
Exact Mass381.14
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
SMILESCOc1ccc(CNC(=O)C[NH+](C)Cc2c(F)cccc2Cl)cc1OC
InChIInChI=1S/C19H22ClFN2O3/c1-23(11-14-15(20)5-4-6-16(14)21)12-19(24)22-10-13-7-8-17(25-2)18(9-13)26-3/h4-9H,10-12H2,1-3H3,(H,22,24)/p+1
InChIKeyJOARMDZCCYWBRS-UHFFFAOYSA-O
XLogP1.83
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197331
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
(2-chloro-6-fluorophenyl)methyl-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197396
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 55445713
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028841
(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197406
[2-(2,6-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698907
(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9136576
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium (CID 2555052) is (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium is COc1ccc(CNC(=O)C[NH+](C)Cc2c(F)cccc2Cl)cc1OC.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
The InChIKey is JOARMDZCCYWBRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClFN2O3/c1-23(11-14-15(20)5-4-6-16(14)21)12-19(24)22-10-13-7-8-17(25-2)18(9-13)26-3/h4-9H,10-12H2,1-3H3,(H,22,24)/p+1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium has a molecular weight of 381.86 g/mol, XLogP of 1.83, 8 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-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2555052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).