[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium

C21H29N2O2+ — CID 2214441

IUPAC[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium
SMILESCC(C)(C)NC(=O)COc1ccc(C[NH2+]CCc2ccccc2)cc1
InChIInChI=1S/C21H28N2O2/c1-21(2,3)23-20(24)16-25-19-11-9-18(10-12-19)15-22-14-13-17-7-5-4-6-8-17/h4-12,22H,13-16H2,1-3H3,(H,23,24)/p+1
InChIKeyZKEPIWSXBKOKJI-UHFFFAOYSA-O
MW341.48 g/mol
LogP2.29
Rot. Bonds8

About [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium

[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium (PubChem CID 2214441) has the molecular formula C21H29N2O2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium
PubChem CID2214441
Molecular FormulaC21H29N2O2+
Molecular Weight341.48 g/mol
Exact Mass341.22
IUPAC Name[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium
SMILESCC(C)(C)NC(=O)COc1ccc(C[NH2+]CCc2ccccc2)cc1
InChIInChI=1S/C21H28N2O2/c1-21(2,3)23-20(24)16-25-19-11-9-18(10-12-19)15-22-14-13-17-7-5-4-6-8-17/h4-12,22H,13-16H2,1-3H3,(H,23,24)/p+1
InChIKeyZKEPIWSXBKOKJI-UHFFFAOYSA-O
XLogP2.29
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxyphenyl]methyl-(2-phenylethyl)azanium
CID 7479073
N-tert-butyl-2-(4-ethylphenoxy)acetamide
CID 807221
[2-(tert-butylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 2599347
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66525531
N-tert-butyl-2-[4-[(4-fluoroanilino)methyl]phenoxy]acetamide
CID 66525538
N-tert-butyl-2-[4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17155994
2-[4-(2-aminopropyl)phenoxy]-N-tert-butylacetamide
CID 54930613
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227
2,2,3-trimethyl-3-[(2-phenoxyacetyl)amino]butanoic acid
CID 65261292
2-(4-chlorophenoxy)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 84568280
N-tert-butyl-2-[4-[(Z)-[(2-phenoxyacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126003683

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium?
The IUPAC name of [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium (CID 2214441) is [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium.
What is the SMILES notation for [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium?
The canonical SMILES for [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium is CC(C)(C)NC(=O)COc1ccc(C[NH2+]CCc2ccccc2)cc1.
What is the InChIKey of [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium?
The InChIKey is ZKEPIWSXBKOKJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O2/c1-21(2,3)23-20(24)16-25-19-11-9-18(10-12-19)15-22-14-13-17-7-5-4-6-8-17/h4-12,22H,13-16H2,1-3H3,(H,23,24)/p+1.
What are the key properties of [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium?
[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium has a molecular weight of 341.48 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(2-phenylethyl)azanium is sourced from PubChem (CID 2214441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).