N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide

C26H21N3O4 — CID 135417663

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H21N3O4/c30-25(13-11-18-6-2-1-3-7-18)29(15-19-10-12-22-23(14-19)33-17-32-22)16-24-27-21-9-5-4-8-20(21)26(31)28-24/h1-14H,15-17H2,(H,27,28,31)
InChIKeyYVOWXOKKCMSLAC-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.89
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide (PubChem CID 135417663) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
PubChem CID135417663
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H21N3O4/c30-25(13-11-18-6-2-1-3-7-18)29(15-19-10-12-22-23(14-19)33-17-32-22)16-24-27-21-9-5-4-8-20(21)26(31)28-24/h1-14H,15-17H2,(H,27,28,31)
InChIKeyYVOWXOKKCMSLAC-UHFFFAOYSA-N
XLogP3.89
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.89
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
(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
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylprop-2-enamide
CID 135962188
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135429180
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
(E)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135821128
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
(E)-3-(3-chlorophenyl)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135722278
1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809794
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide (CID 135417663) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide?
The InChIKey is YVOWXOKKCMSLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-25(13-11-18-6-2-1-3-7-18)29(15-19-10-12-22-23(14-19)33-17-32-22)16-24-27-21-9-5-4-8-20(21)26(31)28-24/h1-14H,15-17H2,(H,27,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide has a molecular weight of 439.47 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135417663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).