[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C23H31N2O3+ — CID 8681305

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCCOc1ccc(OCCNC(=O)C[NH+](C)[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C23H30N2O3/c1-3-27-19-11-13-20(14-12-19)28-16-15-24-23(26)17-25(2)22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-14,22H,3,6,8,10,15-17H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1
InChIKeyWBZHGVHARZBEJL-QFIPXVFZSA-O
MW383.51 g/mol
LogP2.17
Rot. Bonds9

About [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 8681305) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID8681305
Molecular FormulaC23H31N2O3+
Molecular Weight383.51 g/mol
Exact Mass383.23
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCCOc1ccc(OCCNC(=O)C[NH+](C)[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C23H30N2O3/c1-3-27-19-11-13-20(14-12-19)28-16-15-24-23(26)17-25(2)22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-14,22H,3,6,8,10,15-17H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1
InChIKeyWBZHGVHARZBEJL-QFIPXVFZSA-O
XLogP2.17
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.17
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

N-[2-(4-ethoxyphenoxy)ethyl]-2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 8681300
methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 8681204
methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 8552327
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260307
methyl-[2-(2-methylanilino)-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260623
(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 2532930
[2-(2-bromoanilino)-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9261107
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260498
methyl-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 8680865
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
methyl-[2-(3-methylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260580
4-ethoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)benzamide
CID 46578689

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 8681305) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is CCOc1ccc(OCCNC(=O)C[NH+](C)[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is WBZHGVHARZBEJL-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-3-27-19-11-13-20(14-12-19)28-16-15-24-23(26)17-25(2)22-10-6-8-18-7-4-5-9-21(18)22/h4-5,7,9,11-14,22H,3,6,8,10,15-17H2,1-2H3,(H,24,26)/p+1/t22-/m0/s1.
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 383.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 8681305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).