[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C23H25NO5 — CID 6597277

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1OC
InChIInChI=1S/C23H25NO5/c1-27-20-12-10-16(14-21(20)28-2)11-13-23(26)29-15-22(25)24-19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3,(H,24,25)/b13-11+/t19-/m0/s1
InChIKeyIZRAEUNCUUARDV-BPOBUFBUSA-N
MW395.46 g/mol
LogP3.45
Rot. Bonds7

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6597277) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6597277
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1OC
InChIInChI=1S/C23H25NO5/c1-27-20-12-10-16(14-21(20)28-2)11-13-23(26)29-15-22(25)24-19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3,(H,24,25)/b13-11+/t19-/m0/s1
InChIKeyIZRAEUNCUUARDV-BPOBUFBUSA-N
XLogP3.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509458
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 95795765
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552388
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654062
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18267217
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7987817
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458315
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 4874832
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 5-chloro-2-methoxybenzoate
CID 2512300
2-(2-methoxy-4-methylphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2636502
3-(3,4-dimethoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4826101
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534450

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 6597277) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1OC.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IZRAEUNCUUARDV-BPOBUFBUSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-20-12-10-16(14-21(20)28-2)11-13-23(26)29-15-22(25)24-19-9-5-7-17-6-3-4-8-18(17)19/h3-4,6,8,10-14,19H,5,7,9,15H2,1-2H3,(H,24,25)/b13-11+/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 395.46 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6597277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).