(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide

C21H18N2O3 — CID 42937673

IUPAC(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2cccnc12)NCC1COc2ccccc2O1
InChIInChI=1S/C21H18N2O3/c24-20(11-10-16-6-3-5-15-7-4-12-22-21(15)16)23-13-17-14-25-18-8-1-2-9-19(18)26-17/h1-12,17H,13-14H2,(H,23,24)/b11-10+
InChIKeyZMRYRBMVKVFSPF-ZHACJKMWSA-N
MW346.39 g/mol
LogP3.20
Rot. Bonds4

About (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide (PubChem CID 42937673) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide
PubChem CID42937673
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2cccnc12)NCC1COc2ccccc2O1
InChIInChI=1S/C21H18N2O3/c24-20(11-10-16-6-3-5-15-7-4-12-22-21(15)16)23-13-17-14-25-18-8-1-2-9-19(18)26-17/h1-12,17H,13-14H2,(H,23,24)/b11-10+
InChIKeyZMRYRBMVKVFSPF-ZHACJKMWSA-N
XLogP3.20
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 8004691
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 16563181
(E)-3-quinolin-8-yl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)prop-2-enamide
CID 51113098
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
(E)-N-(2-pyridin-2-ylethyl)-3-quinolin-8-ylprop-2-enamide
CID 39897812
(E)-N'-(2-phenylacetyl)-3-quinolin-8-ylprop-2-enehydrazide
CID 24623966
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide (CID 42937673) is (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide is O=C(/C=C/c1cccc2cccnc12)NCC1COc2ccccc2O1.
What is the InChIKey of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide?
The InChIKey is ZMRYRBMVKVFSPF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-20(11-10-16-6-3-5-15-7-4-12-22-21(15)16)23-13-17-14-25-18-8-1-2-9-19(18)26-17/h1-12,17H,13-14H2,(H,23,24)/b11-10+.
What are the key properties of (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide?
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide has a molecular weight of 346.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 42937673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).