3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide

C19H29NO3 — CID 86944078

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H29NO3/c1-3-4-5-7-15(2)20-19(21)11-9-16-8-10-17-18(14-16)23-13-6-12-22-17/h8,10,14-15H,3-7,9,11-13H2,1-2H3,(H,20,21)
InChIKeyDDKTXSHQJMMHMT-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.87
Rot. Bonds8

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide (PubChem CID 86944078) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
PubChem CID86944078
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide
SMILESCCCCCC(C)NC(=O)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H29NO3/c1-3-4-5-7-15(2)20-19(21)11-9-16-8-10-17-18(14-16)23-13-6-12-22-17/h8,10,14-15H,3-7,9,11-13H2,1-2H3,(H,20,21)
InChIKeyDDKTXSHQJMMHMT-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.87
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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2S)-heptan-2-yl]hexanamide
CID 30381788
3-(3-fluoro-4-methoxyphenyl)-N-heptan-2-ylpropanamide
CID 134055920
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide (CID 86944078) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide is CCCCCC(C)NC(=O)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide?
The InChIKey is DDKTXSHQJMMHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-3-4-5-7-15(2)20-19(21)11-9-16-8-10-17-18(14-16)23-13-6-12-22-17/h8,10,14-15H,3-7,9,11-13H2,1-2H3,(H,20,21).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide has a molecular weight of 319.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-heptan-2-ylpropanamide is sourced from PubChem (CID 86944078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).