[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium

C20H27N2O4+ — CID 7393752

IUPAC[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium
SMILESCOc1cc(C[NH2+]CCCO)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C20H26N2O4/c1-25-19-12-17(13-21-10-5-11-23)8-9-18(19)26-15-20(24)22-14-16-6-3-2-4-7-16/h2-4,6-9,12,21,23H,5,10-11,13-15H2,1H3,(H,22,24)/p+1
InChIKeyZPDHXTQVKDSOCZ-UHFFFAOYSA-O
MW359.45 g/mol
LogP0.84
Rot. Bonds11

About [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium

[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium (PubChem CID 7393752) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium.

Molecular Properties

Compound Name[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium
PubChem CID7393752
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium
SMILESCOc1cc(C[NH2+]CCCO)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C20H26N2O4/c1-25-19-12-17(13-21-10-5-11-23)8-9-18(19)26-15-20(24)22-14-16-6-3-2-4-7-16/h2-4,6-9,12,21,23H,5,10-11,13-15H2,1H3,(H,22,24)/p+1
InChIKeyZPDHXTQVKDSOCZ-UHFFFAOYSA-O
XLogP0.84
TPSA84.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
CID 7315153
butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
CID 7372063
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
2-(2-methoxy-4-methylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 2627667
N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 7919164
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium?
The IUPAC name of [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium (CID 7393752) is [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium.
What is the SMILES notation for [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium?
The canonical SMILES for [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium is COc1cc(C[NH2+]CCCO)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium?
The InChIKey is ZPDHXTQVKDSOCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4/c1-25-19-12-17(13-21-10-5-11-23)8-9-18(19)26-15-20(24)22-14-16-6-3-2-4-7-16/h2-4,6-9,12,21,23H,5,10-11,13-15H2,1H3,(H,22,24)/p+1.
What are the key properties of [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium?
[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium has a molecular weight of 359.45 g/mol, XLogP of 0.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium is sourced from PubChem (CID 7393752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).