(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide

C20H18N2O4 — CID 90579320

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide
SMILESCc1ccc(OCC#CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H18N2O4/c1-15-4-7-17(13-22-15)24-11-3-2-10-21-20(23)9-6-16-5-8-18-19(12-16)26-14-25-18/h4-9,12-13H,10-11,14H2,1H3,(H,21,23)/b9-6+
InChIKeyOJXSPRSTPJWDJE-RMKNXTFCSA-N
MW350.37 g/mol
LogP2.33
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide (PubChem CID 90579320) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide
PubChem CID90579320
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide
SMILESCc1ccc(OCC#CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H18N2O4/c1-15-4-7-17(13-22-15)24-11-3-2-10-21-20(23)9-6-16-5-8-18-19(12-16)26-14-25-18/h4-9,12-13H,10-11,14H2,1H3,(H,21,23)/b9-6+
InChIKeyOJXSPRSTPJWDJE-RMKNXTFCSA-N
XLogP2.33
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
CID 90575878
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide
CID 90549798
(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
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
3-(1,3-benzodioxol-5-yl)-N-(2-cyanopropyl)prop-2-enamide
CID 72690366
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112808
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide (CID 90579320) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide is Cc1ccc(OCC#CCNC(=O)/C=C/c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide?
The InChIKey is OJXSPRSTPJWDJE-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-15-4-7-17(13-22-15)24-11-3-2-10-21-20(23)9-6-16-5-8-18-19(12-16)26-14-25-18/h4-9,12-13H,10-11,14H2,1H3,(H,21,23)/b9-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 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-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide is sourced from PubChem (CID 90579320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).