3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C18H25NO3 — CID 2792148

IUPAC3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C18H25NO3/c1-2-3-12-21-16-9-6-15(7-10-16)8-11-18(20)19-14-17-5-4-13-22-17/h6-11,17H,2-5,12-14H2,1H3,(H,19,20)
InChIKeyWNYFEWRWAKHHPL-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.17
Rot. Bonds8

About 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 2792148) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID2792148
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C18H25NO3/c1-2-3-12-21-16-9-6-15(7-10-16)8-11-18(20)19-14-17-5-4-13-22-17/h6-11,17H,2-5,12-14H2,1H3,(H,19,20)
InChIKeyWNYFEWRWAKHHPL-UHFFFAOYSA-N
XLogP3.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(methoxymethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 110497183
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
2-(4-butoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54820456
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)butanamide
CID 78774490
N-[[(2R)-oxolan-2-yl]methylcarbamothioyl]-4-pentoxybenzamide
CID 8714560
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836443
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
N-(oxolan-2-ylmethyl)-N'-(4-propoxyphenyl)oxamide
CID 2926686
3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17227597
(2S,3S)-3-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)pentanamide
CID 171975427
4-(2-ethoxyethoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 41229837

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 2792148) is 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is CCCCOc1ccc(C=CC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is WNYFEWRWAKHHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-3-12-21-16-9-6-15(7-10-16)8-11-18(20)19-14-17-5-4-13-22-17/h6-11,17H,2-5,12-14H2,1H3,(H,19,20).
What are the key properties of 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 303.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2792148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).