(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide

C20H19NO3 — CID 2449357

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H19NO3/c22-20(11-9-14-8-10-18-19(12-14)24-13-23-18)21-17-7-3-5-15-4-1-2-6-16(15)17/h1-2,4,6,8-12,17H,3,5,7,13H2,(H,21,22)/b11-9+/t17-/m0/s1
InChIKeyXSZLXQMMASJQJP-KAMXEHQASA-N
MW321.38 g/mol
LogP3.62
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide (PubChem CID 2449357) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
PubChem CID2449357
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C20H19NO3/c22-20(11-9-14-8-10-18-19(12-14)24-13-23-18)21-17-7-3-5-15-4-1-2-6-16(15)17/h1-2,4,6,8-12,17H,3,5,7,13H2,(H,21,22)/b11-9+/t17-/m0/s1
InChIKeyXSZLXQMMASJQJP-KAMXEHQASA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
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-(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
[(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
(E)-3-(3-methoxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2710172
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
(E)-3-(2-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 7919796
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 134030162
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43389294
3-(4-morpholin-4-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 4283211
3-(1,3-benzodioxol-5-yl)-N-(cycloheptylcarbamothioyl)prop-2-enamide
CID 732203
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 40834105

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide (CID 2449357) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
The InChIKey is XSZLXQMMASJQJP-KAMXEHQASA-N. The full InChI is InChI=1S/C20H19NO3/c22-20(11-9-14-8-10-18-19(12-14)24-13-23-18)21-17-7-3-5-15-4-1-2-6-16(15)17/h1-2,4,6,8-12,17H,3,5,7,13H2,(H,21,22)/b11-9+/t17-/m0/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide is sourced from PubChem (CID 2449357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).