N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H18N2O3 — CID 47071522

IUPACN-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC(C)C#N)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H18N2O3/c1-3-17(9-11(2)8-16)15(18)14-10-19-12-6-4-5-7-13(12)20-14/h4-7,11,14H,3,9-10H2,1-2H3
InChIKeyADVOQFLABLSNKA-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.83
Rot. Bonds4

About N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 47071522) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID47071522
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC(C)C#N)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C15H18N2O3/c1-3-17(9-11(2)8-16)15(18)14-10-19-12-6-4-5-7-13(12)20-14/h4-7,11,14H,3,9-10H2,1-2H3
InChIKeyADVOQFLABLSNKA-UHFFFAOYSA-N
XLogP1.83
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
CID 63651788
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
N-ethyl-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56741638
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61119697
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094964
N-(2-chloroethyl)-N-pentan-3-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 63395897
N-[(4-cyanophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134054803
N-(2-cyanopropyl)-N-ethyloxane-4-carboxamide
CID 61381712
(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9095245

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 47071522) is N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC(C)C#N)C(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ADVOQFLABLSNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-17(9-11(2)8-16)15(18)14-10-19-12-6-4-5-7-13(12)20-14/h4-7,11,14H,3,9-10H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 47071522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).