1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane

C20H35NO3 — CID 162740794

IUPAC1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane
SMILESC=C(OCC)C(=O)c1ccc(CN(CCCC)CCCC)o1.CC
InChIInChI=1S/C18H29NO3.C2H6/c1-5-8-12-19(13-9-6-2)14-16-10-11-17(22-16)18(20)15(4)21-7-3;1-2/h10-11H,4-9,12-14H2,1-3H3;1-2H3
InChIKeyALKIOQVKZRWPKU-UHFFFAOYSA-N
MW337.50 g/mol
LogP5.44
Rot. Bonds12

About 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane

1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane (PubChem CID 162740794) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane
PubChem CID162740794
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane
SMILESC=C(OCC)C(=O)c1ccc(CN(CCCC)CCCC)o1.CC
InChIInChI=1S/C18H29NO3.C2H6/c1-5-8-12-19(13-9-6-2)14-16-10-11-17(22-16)18(20)15(4)21-7-3;1-2/h10-11H,4-9,12-14H2,1-3H3;1-2H3
InChIKeyALKIOQVKZRWPKU-UHFFFAOYSA-N
XLogP5.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-Isopropyl-piperazin-1-yl)-(5-morpholin-4-ylmethylfuran-2-yl)-methanone
CID 11602209
Methyl 5-[(diallylamino)methyl]-2-furoate
CID 744605
N-methyl-5-[(methylamino)methyl]furan-2-carboxamide
CID 50989062
Cambridge id 6626091
CID 2906094
Ethyl-(furan-2-ylmethyl)-dimethylazanium
CID 216722
5-(Morpholinomethyl)-2-furaldehyde
CID 3159700
5-[(diisopropylamino)methyl]-N-methyl-2-furamide hydrochloride
CID 745031
Methyl 5-[(dipropan-2-ylamino)methyl]furan-2-carboxylate
CID 787477
2,2,2-Trifluoro-1-[5-(4-morpholinylmethyl)-2-furyl]ethanone
CID 2058357
5-methyl-N-[3-(4-morpholinyl)propyl]-2-furamide
CID 2932801
(5-Ethylfuran-2-yl)(4-(2-hydroxyethyl)piperazin-1-yl)methanone
CID 43427788
[5-(Diethylaminomethyl)furan-2-yl]-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 53620702

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane?
The IUPAC name of 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane (CID 162740794) is 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane.
What is the SMILES notation for 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane?
The canonical SMILES for 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane is C=C(OCC)C(=O)c1ccc(CN(CCCC)CCCC)o1.CC.
What is the InChIKey of 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane?
The InChIKey is ALKIOQVKZRWPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.C2H6/c1-5-8-12-19(13-9-6-2)14-16-10-11-17(22-16)18(20)15(4)21-7-3;1-2/h10-11H,4-9,12-14H2,1-3H3;1-2H3.
What are the key properties of 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane?
1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane has a molecular weight of 337.50 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane is sourced from PubChem (CID 162740794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).