(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

C27H23N3O4 — CID 135738149

IUPAC(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C27H23N3O4/c31-26(13-11-19-10-12-23-24(16-19)34-15-14-33-23)30(17-20-6-2-1-3-7-20)18-25-28-22-9-5-4-8-21(22)27(32)29-25/h1-13,16H,14-15,17-18H2,(H,28,29,32)/b13-11+
InChIKeyKTPMLDQOZNUSNN-ACCUITESSA-N
MW453.50 g/mol
LogP3.94
Rot. Bonds6

About (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide

(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (PubChem CID 135738149) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
PubChem CID135738149
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C27H23N3O4/c31-26(13-11-19-10-12-23-24(16-19)34-15-14-33-23)30(17-20-6-2-1-3-7-20)18-25-28-22-9-5-4-8-21(22)27(32)29-25/h1-13,16H,14-15,17-18H2,(H,28,29,32)/b13-11+
InChIKeyKTPMLDQOZNUSNN-ACCUITESSA-N
XLogP3.94
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.94
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

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
CID 135417663
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylprop-2-enamide
CID 135697629
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 135782817
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135722278
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide (CID 135738149) is (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
The InChIKey is KTPMLDQOZNUSNN-ACCUITESSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-26(13-11-19-10-12-23-24(16-19)34-15-14-33-23)30(17-20-6-2-1-3-7-20)18-25-28-22-9-5-4-8-21(22)27(32)29-25/h1-13,16H,14-15,17-18H2,(H,28,29,32)/b13-11+.
What are the key properties of (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide?
(E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide has a molecular weight of 453.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 135738149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).