3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide

C18H25NO5 — CID 46982922

IUPAC3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N[C@H]2COC[C@@H]2OCC)cc1OCC
InChIInChI=1S/C18H25NO5/c1-4-9-24-15-8-7-13(10-16(15)22-5-2)18(20)19-14-11-21-12-17(14)23-6-3/h4,7-8,10,14,17H,1,5-6,9,11-12H2,2-3H3,(H,19,20)/t14-,17-/m0/s1
InChIKeyHREINCXDCBMEDM-YOEHRIQHSA-N
MW335.40 g/mol
LogP2.18
Rot. Bonds9

About 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide

3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide (PubChem CID 46982922) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide
PubChem CID46982922
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N[C@H]2COC[C@@H]2OCC)cc1OCC
InChIInChI=1S/C18H25NO5/c1-4-9-24-15-8-7-13(10-16(15)22-5-2)18(20)19-14-11-21-12-17(14)23-6-3/h4,7-8,10,14,17H,1,5-6,9,11-12H2,2-3H3,(H,19,20)/t14-,17-/m0/s1
InChIKeyHREINCXDCBMEDM-YOEHRIQHSA-N
XLogP2.18
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-methylbenzamide
CID 122559839
3,4-diethoxy-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705516
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 118778216
3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide
CID 15023729
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
N-cyclohexyl-3,4-diethoxybenzamide
CID 917356
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 126323934
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-methyl-1-benzofuran-2-carboxamide
CID 50949241
3-ethoxy-4-prop-2-enoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126336930
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
3-methoxy-N-(2-methylpiperidin-3-yl)-4-prop-2-enoxybenzamide;hydrochloride
CID 120574220
2-[2-ethoxy-4-(oxan-4-ylcarbamoyl)phenoxy]acetic acid
CID 122135254

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide (CID 46982922) is 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N[C@H]2COC[C@@H]2OCC)cc1OCC.
What is the InChIKey of 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide?
The InChIKey is HREINCXDCBMEDM-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-9-24-15-8-7-13(10-16(15)22-5-2)18(20)19-14-11-21-12-17(14)23-6-3/h4,7-8,10,14,17H,1,5-6,9,11-12H2,2-3H3,(H,19,20)/t14-,17-/m0/s1.
What are the key properties of 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide?
3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 46982922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).