4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide

C14H20N2O3 — CID 80541657

IUPAC4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O3/c1-10(5-6-15)14(17)16-11-3-4-12-13(9-11)19-8-2-7-18-12/h3-4,9-10H,2,5-8,15H2,1H3,(H,16,17)
InChIKeyUDESTXZXCJNSGN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.77
Rot. Bonds4

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

4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide (PubChem CID 80541657) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
PubChem CID80541657
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
SMILESCC(CCN)C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O3/c1-10(5-6-15)14(17)16-11-3-4-12-13(9-11)19-8-2-7-18-12/h3-4,9-10H,2,5-8,15H2,1H3,(H,16,17)
InChIKeyUDESTXZXCJNSGN-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-2-pyrrol-1-ylbutanamide
CID 121239225
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxypentanamide
CID 81086085
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
2-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 55350091
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide?
The IUPAC name of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide (CID 80541657) is 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide?
The canonical SMILES for 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide is CC(CCN)C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide?
The InChIKey is UDESTXZXCJNSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(5-6-15)14(17)16-11-3-4-12-13(9-11)19-8-2-7-18-12/h3-4,9-10H,2,5-8,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide?
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide has a molecular weight of 264.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide is sourced from PubChem (CID 80541657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).