[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C25H29NO5 — CID 18267217

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OC
InChIInChI=1S/C25H29NO5/c1-4-30-22-14-12-18(16-23(22)29-3)13-15-24(27)31-17(2)25(28)26-21-11-7-9-19-8-5-6-10-20(19)21/h5-6,8,10,12-17,21H,4,7,9,11H2,1-3H3,(H,26,28)/b15-13+
InChIKeyPCABIKSPAFKEGO-FYWRMAATSA-N
MW423.51 g/mol
LogP4.23
Rot. Bonds8

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 18267217) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID18267217
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OC
InChIInChI=1S/C25H29NO5/c1-4-30-22-14-12-18(16-23(22)29-3)13-15-24(27)31-17(2)25(28)26-21-11-7-9-19-8-5-6-10-20(19)21/h5-6,8,10,12-17,21H,4,7,9,11H2,1-3H3,(H,26,28)/b15-13+
InChIKeyPCABIKSPAFKEGO-FYWRMAATSA-N
XLogP4.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.23
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

[(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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 16543446
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623532
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790973
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6597277
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812213
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253561
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 9458315

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 18267217) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OC.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is PCABIKSPAFKEGO-FYWRMAATSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-30-22-14-12-18(16-23(22)29-3)13-15-24(27)31-17(2)25(28)26-21-11-7-9-19-8-5-6-10-20(19)21/h5-6,8,10,12-17,21H,4,7,9,11H2,1-3H3,(H,26,28)/b15-13+.
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 423.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18267217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).