N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide

C15H22N2O3 — CID 43549090

IUPACN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C15H22N2O3/c1-3-5-10(2)15(18)17-12-9-14-13(8-11(12)16)19-6-4-7-20-14/h8-10H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyUBLYFKMDCLQJHO-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.80
Rot. Bonds4

About N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide (PubChem CID 43549090) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide.

Molecular Properties

Compound NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
PubChem CID43549090
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1cc2c(cc1N)OCCCO2
InChIInChI=1S/C15H22N2O3/c1-3-5-10(2)15(18)17-12-9-14-13(8-11(12)16)19-6-4-7-20-14/h8-10H,3-7,16H2,1-2H3,(H,17,18)
InChIKeyUBLYFKMDCLQJHO-UHFFFAOYSA-N
XLogP2.80
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
methyl N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)carbamate
CID 43551379
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
N-(6-amino-1,3-benzodioxol-5-yl)-3-cyclopentyl-2-methylpropanamide;hydrochloride
CID 119618365
N-(2-amino-5-chlorophenyl)-2-methylpentanamide
CID 43209694
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949183
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
CID 63858004
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
4-amino-N-(6-chloro-1,3-benzodioxol-5-yl)-2-methylbutanamide
CID 80543534

Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide?
The IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide (CID 43549090) is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide.
What is the SMILES notation for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide?
The canonical SMILES for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide is CCCC(C)C(=O)Nc1cc2c(cc1N)OCCCO2.
What is the InChIKey of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide?
The InChIKey is UBLYFKMDCLQJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-5-10(2)15(18)17-12-9-14-13(8-11(12)16)19-6-4-7-20-14/h8-10H,3-7,16H2,1-2H3,(H,17,18).
What are the key properties of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide?
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide has a molecular weight of 278.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide is sourced from PubChem (CID 43549090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).