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

C27H33NO5 — CID 16543446

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OCC
InChIInChI=1S/C27H33NO5/c1-4-17-32-24-15-13-20(18-25(24)31-5-2)14-16-26(29)33-19(3)27(30)28-23-12-8-10-21-9-6-7-11-22(21)23/h6-7,9,11,13-16,18-19,23H,4-5,8,10,12,17H2,1-3H3,(H,28,30)/b16-14+
InChIKeyPICSGLKBIYMMGL-JQIJEIRASA-N
MW451.56 g/mol
LogP5.01
Rot. Bonds10

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

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 16543446) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID16543446
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OCC
InChIInChI=1S/C27H33NO5/c1-4-17-32-24-15-13-20(18-25(24)31-5-2)14-16-26(29)33-19(3)27(30)28-23-12-8-10-21-9-6-7-11-22(21)23/h6-7,9,11,13-16,18-19,23H,4-5,8,10,12,17H2,1-3H3,(H,28,30)/b16-14+
InChIKeyPICSGLKBIYMMGL-JQIJEIRASA-N
XLogP5.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18267217
[(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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623532
[(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
[(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
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8651690
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849956
[(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
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7606118

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 16543446) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)OC(C)C(=O)NC2CCCc3ccccc32)cc1OCC.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is PICSGLKBIYMMGL-JQIJEIRASA-N. The full InChI is InChI=1S/C27H33NO5/c1-4-17-32-24-15-13-20(18-25(24)31-5-2)14-16-26(29)33-19(3)27(30)28-23-12-8-10-21-9-6-7-11-22(21)23/h6-7,9,11,13-16,18-19,23H,4-5,8,10,12,17H2,1-3H3,(H,28,30)/b16-14+.
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 451.56 g/mol, XLogP of 5.01, 10 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-(3-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16543446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).