N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16N2O3 — CID 134054803

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H16N2O3/c1-20(11-14-8-6-13(10-19)7-9-14)18(21)17-12-22-15-4-2-3-5-16(15)23-17/h2-9,17H,11-12H2,1H3
InChIKeyZZMSAKCWEDIDLT-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.36
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 134054803) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID134054803
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H16N2O3/c1-20(11-14-8-6-13(10-19)7-9-14)18(21)17-12-22-15-4-2-3-5-16(15)23-17/h2-9,17H,11-12H2,1H3
InChIKeyZZMSAKCWEDIDLT-UHFFFAOYSA-N
XLogP2.36
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2715568
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094456
(3R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8960536
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
(3R)-N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97164554
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51233290
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64512005
N-[(4-methoxyphenyl)methyl]-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 87030348
N-benzyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904694
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 134054803) is N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZZMSAKCWEDIDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-20(11-14-8-6-13(10-19)7-9-14)18(21)17-12-22-15-4-2-3-5-16(15)23-17/h2-9,17H,11-12H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 134054803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).