[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium

C18H22ClN2O3+ — CID 7632140

IUPAC[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
SMILESCOc1cc(C[NH2+]CCc2ccccc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H21ClN2O3/c1-23-16-10-14(9-15(19)18(16)24-12-17(20)22)11-21-8-7-13-5-3-2-4-6-13/h2-6,9-10,21H,7-8,11-12H2,1H3,(H2,20,22)/p+1
InChIKeyXONFTMJDFIPJHO-UHFFFAOYSA-O
MW349.84 g/mol
LogP1.52
Rot. Bonds9

About [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium

[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium (PubChem CID 7632140) has the molecular formula C18H22ClN2O3+ and a molecular weight of 349.84 g/mol. Its IUPAC name is [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
PubChem CID7632140
Molecular FormulaC18H22ClN2O3+
Molecular Weight349.84 g/mol
Exact Mass349.13
IUPAC Name[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium
SMILESCOc1cc(C[NH2+]CCc2ccccc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C18H21ClN2O3/c1-23-16-10-14(9-15(19)18(16)24-12-17(20)22)11-21-8-7-13-5-3-2-4-6-13/h2-6,9-10,21H,7-8,11-12H2,1H3,(H2,20,22)/p+1
InChIKeyXONFTMJDFIPJHO-UHFFFAOYSA-O
XLogP1.52
TPSA78.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298
2-[4-[(benzylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4721633
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-methylazanium chloride
CID 44665968
2-[2-chloro-4-[[(2-hydroxy-2-phenylethyl)amino]methyl]-6-methoxyphenoxy]acetamide chloride
CID 21233351
[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium
CID 2237530
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 7248442
2-[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]ethanamine
CID 20986329
2-[2-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 4716345
2-[2-chloro-6-methoxy-4-[(2-propan-2-ylanilino)methyl]phenoxy]acetamide
CID 119934631
2-[2-chloro-4-[[2-(3-fluorophenyl)ethylamino]methyl]-6-methoxyphenoxy]acetamide
CID 35607506

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium?
The IUPAC name of [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium (CID 7632140) is [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium.
What is the SMILES notation for [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium?
The canonical SMILES for [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium is COc1cc(C[NH2+]CCc2ccccc2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium?
The InChIKey is XONFTMJDFIPJHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O3/c1-23-16-10-14(9-15(19)18(16)24-12-17(20)22)11-21-8-7-13-5-3-2-4-6-13/h2-6,9-10,21H,7-8,11-12H2,1H3,(H2,20,22)/p+1.
What are the key properties of [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium?
[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium has a molecular weight of 349.84 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-(2-phenylethyl)azanium is sourced from PubChem (CID 7632140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).