N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide

C16H22ClNO4 — CID 38976932

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
SMILESCC(C)COCCC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H22ClNO4/c1-11(2)10-20-7-4-16(19)18-13-9-15-14(8-12(13)17)21-5-3-6-22-15/h8-9,11H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyGHUVXGIBLMDQLM-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.50
Rot. Bonds6

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide (PubChem CID 38976932) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
PubChem CID38976932
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide
SMILESCC(C)COCCC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H22ClNO4/c1-11(2)10-20-7-4-16(19)18-13-9-15-14(8-12(13)17)21-5-3-6-22-15/h8-9,11H,3-7,10H2,1-2H3,(H,18,19)
InChIKeyGHUVXGIBLMDQLM-UHFFFAOYSA-N
XLogP3.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-methylpropoxy)piperidin-1-yl]acetamide
CID 87022066
5-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 82847981
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 167871152
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 55467681
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methoxyphenyl)acetamide
CID 17413257
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,3-dimethylphenoxy)propanamide
CID 39821311
N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3-(2-methylpropoxy)propanamide
CID 51098541
2-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 41335427
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16602077

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide (CID 38976932) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide is CC(C)COCCC(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide?
The InChIKey is GHUVXGIBLMDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-11(2)10-20-7-4-16(19)18-13-9-15-14(8-12(13)17)21-5-3-6-22-15/h8-9,11H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide has a molecular weight of 327.81 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-methylpropoxy)propanamide is sourced from PubChem (CID 38976932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).