3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide

C14H20N2O3 — CID 115154170

IUPAC3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
SMILESCC(N)CC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O3/c1-10(15)7-14(17)16-9-11-3-4-12-13(8-11)19-6-2-5-18-12/h3-4,8,10H,2,5-7,9,15H2,1H3,(H,16,17)
InChIKeyFVBJZNMEOSEESP-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.20
Rot. Bonds4

About 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide (PubChem CID 115154170) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide.

Molecular Properties

Compound Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
PubChem CID115154170
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
SMILESCC(N)CC(=O)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O3/c1-10(15)7-14(17)16-9-11-3-4-12-13(8-11)19-6-2-5-18-12/h3-4,8,10H,2,5-7,9,15H2,1H3,(H,16,17)
InChIKeyFVBJZNMEOSEESP-UHFFFAOYSA-N
XLogP1.20
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)acetamide
CID 115157869
3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]butanamide
CID 115154322
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
(4S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-morpholin-4-ylpentanamide
CID 124753245
2-(azocan-1-yl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)acetamide
CID 91829779
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
2-[1-(aminomethyl)cyclobutyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 81172247

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide?
The IUPAC name of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide (CID 115154170) is 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide.
What is the SMILES notation for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide?
The canonical SMILES for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide is CC(N)CC(=O)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide?
The InChIKey is FVBJZNMEOSEESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(15)7-14(17)16-9-11-3-4-12-13(8-11)19-6-2-5-18-12/h3-4,8,10H,2,5-7,9,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide?
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide has a molecular weight of 264.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide is sourced from PubChem (CID 115154170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).