N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C14H15NO3 — CID 113245084

IUPACN-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#CCCCNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C14H15NO3/c1-2-3-6-9-15-14(16)13-10-17-11-7-4-5-8-12(11)18-13/h1,4-5,7-8,13H,3,6,9-10H2,(H,15,16)
InChIKeyIUJZZTADKWZGKT-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.36
Rot. Bonds4

About N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 113245084) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID113245084
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC NameN-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC#CCCCNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C14H15NO3/c1-2-3-6-9-15-14(16)13-10-17-11-7-4-5-8-12(11)18-13/h1,4-5,7-8,13H,3,6,9-10H2,(H,15,16)
InChIKeyIUJZZTADKWZGKT-UHFFFAOYSA-N
XLogP1.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-(2-cyclopentylsulfanylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133161839
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 113245084) is N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C#CCCCNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is IUJZZTADKWZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-6-9-15-14(16)13-10-17-11-7-4-5-8-12(11)18-13/h1,4-5,7-8,13H,3,6,9-10H2,(H,15,16).
What are the key properties of N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 245.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 113245084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).