(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide

C21H22N2O3 — CID 134030162

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c22-20(24)14-26-17-11-8-15(9-12-17)10-13-21(25)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-13,19H,3,5,7,14H2,(H2,22,24)(H,23,25)/b13-10+
InChIKeyISYHSTYCTMFEGZ-JLHYYAGUSA-N
MW350.42 g/mol
LogP2.76
Rot. Bonds6

About (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide (PubChem CID 134030162) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
PubChem CID134030162
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c22-20(24)14-26-17-11-8-15(9-12-17)10-13-21(25)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-13,19H,3,5,7,14H2,(H2,22,24)(H,23,25)/b13-10+
InChIKeyISYHSTYCTMFEGZ-JLHYYAGUSA-N
XLogP2.76
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509458
(E)-3-(3-methoxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2710172
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552388
(E)-3-(3-bromophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919830
(E)-3-(3-bromophenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 42904423
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2449357
(E)-3-(2-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919796
2-(4-phenylmethoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7919823
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7605781
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 4283211
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-naphthalen-2-yloxyacetate
CID 4611696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide (CID 134030162) is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide is NC(=O)COc1ccc(/C=C/C(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
The InChIKey is ISYHSTYCTMFEGZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H22N2O3/c22-20(24)14-26-17-11-8-15(9-12-17)10-13-21(25)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-13,19H,3,5,7,14H2,(H2,22,24)(H,23,25)/b13-10+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide is sourced from PubChem (CID 134030162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).