N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C13H14N2O3 — CID 62665672

IUPACN-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESN#CCCCNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O3/c14-5-1-2-6-15-13(16)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,6-8H2,(H,15,16)
InChIKeyBLMINFBUVOBASL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.49
Rot. Bonds4

About N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 62665672) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID62665672
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESN#CCCCNC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H14N2O3/c14-5-1-2-6-15-13(16)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,6-8H2,(H,15,16)
InChIKeyBLMINFBUVOBASL-UHFFFAOYSA-N
XLogP1.49
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-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

N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(3-aminobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63254083
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39466436
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-(3-cyclopentyloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 49002568
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 64548674
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 62665672) is N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is N#CCCCNC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BLMINFBUVOBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-5-1-2-6-15-13(16)10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,1-2,6-8H2,(H,15,16).
What are the key properties of N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 246.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 62665672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).