(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide

C17H18N2O4 — CID 86822381

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2ccc3c(c2)OCCO3)oc1C
InChIInChI=1S/C17H18N2O4/c1-11-12(2)23-17(19-11)10-18-16(20)6-4-13-3-5-14-15(9-13)22-8-7-21-14/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)/b6-4+
InChIKeyPXXCOEKYMFHSCC-GQCTYLIASA-N
MW314.34 g/mol
LogP2.39
Rot. Bonds4

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide (PubChem CID 86822381) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
PubChem CID86822381
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2ccc3c(c2)OCCO3)oc1C
InChIInChI=1S/C17H18N2O4/c1-11-12(2)23-17(19-11)10-18-16(20)6-4-13-3-5-14-15(9-13)22-8-7-21-14/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)/b6-4+
InChIKeyPXXCOEKYMFHSCC-GQCTYLIASA-N
XLogP2.39
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91941415
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(2-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822395
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 103598301
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 8944016
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]prop-2-enamide
CID 78779154
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122356239
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9182397
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 49357640

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide (CID 86822381) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide is Cc1nc(CNC(=O)/C=C/c2ccc3c(c2)OCCO3)oc1C.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide?
The InChIKey is PXXCOEKYMFHSCC-GQCTYLIASA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-12(2)23-17(19-11)10-18-16(20)6-4-13-3-5-14-15(9-13)22-8-7-21-14/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 86822381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).