(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide

C19H21NO5 — CID 71804550

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide
SMILESCc1cc(C(O)CCNC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C19H21NO5/c1-12-9-15(13(2)25-12)16(21)7-8-20-19(22)6-4-14-3-5-17-18(10-14)24-11-23-17/h3-6,9-10,16,21H,7-8,11H2,1-2H3,(H,20,22)/b6-4+
InChIKeyLEMKMCOKHZWFKK-GQCTYLIASA-N
MW343.38 g/mol
LogP2.88
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide (PubChem CID 71804550) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide
PubChem CID71804550
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide
SMILESCc1cc(C(O)CCNC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C19H21NO5/c1-12-9-15(13(2)25-12)16(21)7-8-20-19(22)6-4-14-3-5-17-18(10-14)24-11-23-17/h3-6,9-10,16,21H,7-8,11H2,1-2H3,(H,20,22)/b6-4+
InChIKeyLEMKMCOKHZWFKK-GQCTYLIASA-N
XLogP2.88
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 121133059
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-3-thiophen-2-ylprop-2-enamide
CID 71804520
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 77114116
N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]-2-methylpropanamide
CID 121133010

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide (CID 71804550) is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide is Cc1cc(C(O)CCNC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide?
The InChIKey is LEMKMCOKHZWFKK-GQCTYLIASA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-9-15(13(2)25-12)16(21)7-8-20-19(22)6-4-14-3-5-17-18(10-14)24-11-23-17/h3-6,9-10,16,21H,7-8,11H2,1-2H3,(H,20,22)/b6-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide is sourced from PubChem (CID 71804550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).