2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide

C16H24N2O3 — CID 60674268

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H24N2O3/c1-4-16(2,3)18-15(19)11-17-12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyZGKUQWZYBKFBFC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 60674268) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide
PubChem CID60674268
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H24N2O3/c1-4-16(2,3)18-15(19)11-17-12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,18,19)
InChIKeyZGKUQWZYBKFBFC-UHFFFAOYSA-N
XLogP2.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
2-[3-(dimethylamino)-4-methylanilino]-N-(2-methylbutan-2-yl)acetamide
CID 115378141
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
2-(3-fluoro-4-methylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 60672268
2-(4-fluoroanilino)-N-(2-methylbutan-2-yl)acetamide
CID 60671142
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylanilino)acetamide
CID 37467922
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-tert-butyl-2-[[N'-[(4-chlorophenyl)methyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111860341

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide (CID 60674268) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is ZGKUQWZYBKFBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-16(2,3)18-15(19)11-17-12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 292.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 60674268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).