butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium

C22H31N2O3+ — CID 7372063

IUPACbutyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
SMILESCCCC[NH2+]Cc1ccc(OCC(=O)NCCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H30N2O3/c1-3-4-13-23-16-19-10-11-20(21(15-19)26-2)27-17-22(25)24-14-12-18-8-6-5-7-9-18/h5-11,15,23H,3-4,12-14,16-17H2,1-2H3,(H,24,25)/p+1
InChIKeyYRUMQXLEOGWVAJ-UHFFFAOYSA-O
MW371.50 g/mol
LogP2.30
Rot. Bonds12

About butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium

butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium (PubChem CID 7372063) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium.

Molecular Properties

Compound Namebutyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
PubChem CID7372063
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Namebutyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
SMILESCCCC[NH2+]Cc1ccc(OCC(=O)NCCc2ccccc2)c(OC)c1
InChIInChI=1S/C22H30N2O3/c1-3-4-13-23-16-19-10-11-20(21(15-19)26-2)27-17-22(25)24-14-12-18-8-6-5-7-9-18/h5-11,15,23H,3-4,12-14,16-17H2,1-2H3,(H,24,25)/p+1
InChIKeyYRUMQXLEOGWVAJ-UHFFFAOYSA-O
XLogP2.30
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 52.30
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

2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium
CID 7393752
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
CID 7315153
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
N-butyl-2-[4-(hydroxymethyl)-2-methoxyphenoxy]acetamide
CID 60627689
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
N-butyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78767935
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
[4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7479073
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853

Frequently Asked Questions

What is the IUPAC name of butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium?
The IUPAC name of butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium (CID 7372063) is butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium.
What is the SMILES notation for butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium?
The canonical SMILES for butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium is CCCC[NH2+]Cc1ccc(OCC(=O)NCCc2ccccc2)c(OC)c1.
What is the InChIKey of butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium?
The InChIKey is YRUMQXLEOGWVAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-3-4-13-23-16-19-10-11-20(21(15-19)26-2)27-17-22(25)24-14-12-18-8-6-5-7-9-18/h5-11,15,23H,3-4,12-14,16-17H2,1-2H3,(H,24,25)/p+1.
What are the key properties of butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium?
butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium has a molecular weight of 371.50 g/mol, XLogP of 2.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium is sourced from PubChem (CID 7372063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).