(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide

C18H17NO3 — CID 887195

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H17NO3/c1-13-2-4-14(5-3-13)6-9-18(20)19-15-7-8-16-17(12-15)22-11-10-21-16/h2-9,12H,10-11H2,1H3,(H,19,20)/b9-6+
InChIKeyBPPMFSSMTHXNCA-RMKNXTFCSA-N
MW295.34 g/mol
LogP3.42
Rot. Bonds3

About (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide (PubChem CID 887195) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide
PubChem CID887195
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H17NO3/c1-13-2-4-14(5-3-13)6-9-18(20)19-15-7-8-16-17(12-15)22-11-10-21-16/h2-9,12H,10-11H2,1H3,(H,19,20)/b9-6+
InChIKeyBPPMFSSMTHXNCA-RMKNXTFCSA-N
XLogP3.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Amg-9810
CID 680502
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
(E)-N-(3-Methoxyphenyl)-3-phenyl-2-propenamide
CID 795596
3-Carboxamido coumarin, 30
CID 797192
JNK3 inhibitor 3
CID 46911147
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl acetate
CID 3155160
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
(E)-3-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2163913

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide (CID 887195) is (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is BPPMFSSMTHXNCA-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-2-4-14(5-3-13)6-9-18(20)19-15-7-8-16-17(12-15)22-11-10-21-16/h2-9,12H,10-11H2,1H3,(H,19,20)/b9-6+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 295.34 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 887195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).