N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C14H19NO3 — CID 51180619

IUPACN-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO3/c1-2-3-7-15-14(16)11-5-6-12-13(10-11)18-9-4-8-17-12/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyLEPKNLMZBYZWQE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds4

About N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 51180619) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID51180619
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO3/c1-2-3-7-15-14(16)11-5-6-12-13(10-11)18-9-4-8-17-12/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyLEPKNLMZBYZWQE-UHFFFAOYSA-N
XLogP2.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-N-propylacetamide
CID 82122112
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
N-(3-cyclopentyloxypropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 49002568
N-butyl-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763643

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 51180619) is N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CCCCNC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is LEPKNLMZBYZWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-3-7-15-14(16)11-5-6-12-13(10-11)18-9-4-8-17-12/h5-6,10H,2-4,7-9H2,1H3,(H,15,16).
What are the key properties of N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 51180619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).