2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium

C21H31N3O3+2 — CID 7315153

IUPAC2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
SMILESCOc1cc(C[NH2+]CC[NH+](C)C)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-24(2)12-11-22-14-18-9-10-19(20(13-18)26-3)27-16-21(25)23-15-17-7-5-4-6-8-17/h4-10,13,22H,11-12,14-16H2,1-3H3,(H,23,25)/p+2
InChIKeyMXYPAGUASQVTSW-UHFFFAOYSA-P
MW373.50 g/mol
LogP-0.40
Rot. Bonds11

About 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium

2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium (PubChem CID 7315153) has the molecular formula C21H31N3O3+2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
PubChem CID7315153
Molecular FormulaC21H31N3O3+2
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium
SMILESCOc1cc(C[NH2+]CC[NH+](C)C)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-24(2)12-11-22-14-18-9-10-19(20(13-18)26-3)27-16-21(25)23-15-17-7-5-4-6-8-17/h4-10,13,22H,11-12,14-16H2,1-3H3,(H,23,25)/p+2
InChIKeyMXYPAGUASQVTSW-UHFFFAOYSA-P
XLogP-0.40
TPSA68.61 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
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-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl-(3-hydroxypropyl)azanium
CID 7393752
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
CID 7372063
[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2215420
2-(2-methoxy-4-methylphenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 2627667
N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
N-benzyl-2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 1020513
[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]methyl-(2-phenylethyl)azanium
CID 2217310
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 7919164
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
N-benzyl-2-[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 1305214
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium (CID 7315153) is 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium is COc1cc(C[NH2+]CC[NH+](C)C)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium?
The InChIKey is MXYPAGUASQVTSW-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H29N3O3/c1-24(2)12-11-22-14-18-9-10-19(20(13-18)26-3)27-16-21(25)23-15-17-7-5-4-6-8-17/h4-10,13,22H,11-12,14-16H2,1-3H3,(H,23,25)/p+2.
What are the key properties of 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium?
2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium has a molecular weight of 373.50 g/mol, XLogP of -0.40, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylazaniumyl]ethyl-dimethylazanium is sourced from PubChem (CID 7315153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).