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

C14H16N2O3 — CID 61119697

IUPACN-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCC(C#N)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C14H16N2O3/c1-2-5-10(8-15)16-14(17)13-9-18-11-6-3-4-7-12(11)19-13/h3-4,6-7,10,13H,2,5,9H2,1H3,(H,16,17)
InChIKeyNBRUPQICMVMRHP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.63
Rot. Bonds4

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

N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 61119697) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID61119697
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC NameN-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCC(C#N)NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C14H16N2O3/c1-2-5-10(8-15)16-14(17)13-9-18-11-6-3-4-7-12(11)19-13/h3-4,6-7,10,13H,2,5,9H2,1H3,(H,16,17)
InChIKeyNBRUPQICMVMRHP-UHFFFAOYSA-N
XLogP1.63
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549
N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940632
N-(2-cyanopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 54904447
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 61119697) is N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCC(C#N)NC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is NBRUPQICMVMRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-5-10(8-15)16-14(17)13-9-18-11-6-3-4-7-12(11)19-13/h3-4,6-7,10,13H,2,5,9H2,1H3,(H,16,17).
What are the key properties of N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 260.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 61119697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).