[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate

C23H27NO5 — CID 4877490

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO5/c1-27-18-11-13-19(14-12-18)28-15-5-10-23(26)29-16-22(25)24-21-9-4-7-17-6-2-3-8-20(17)21/h2-3,6,8,11-14,21H,4-5,7,9-10,15-16H2,1H3,(H,24,25)
InChIKeyNACSRWROEVUNLD-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.59
Rot. Bonds9

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 4877490) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID4877490
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO5/c1-27-18-11-13-19(14-12-18)28-15-5-10-23(26)29-16-22(25)24-21-9-4-7-17-6-2-3-8-20(17)21/h2-3,6,8,11-14,21H,4-5,7,9-10,15-16H2,1H3,(H,24,25)
InChIKeyNACSRWROEVUNLD-UHFFFAOYSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-phenoxybutanoate
CID 7185712
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7605781
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-butoxybenzoate
CID 2585306
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
4-(4-acetylphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 2125241
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-naphthalen-2-yloxyacetate
CID 4611696
[2-(cyclopropylamino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7147385
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509458
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2607235
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 4789897
dodecyl 5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoate
CID 91719313

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate (CID 4877490) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCC(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is NACSRWROEVUNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-27-18-11-13-19(14-12-18)28-15-5-10-23(26)29-16-22(25)24-21-9-4-7-17-6-2-3-8-20(17)21/h2-3,6,8,11-14,21H,4-5,7,9-10,15-16H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 397.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 4877490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).