1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone

C15H20ClNO3 — CID 117479462

IUPAC1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Cl)c2c(c1C(C)C)OCCCO2
InChIInChI=1S/C15H20ClNO3/c1-9(2)13-10(12(18)8-17-3)7-11(16)14-15(13)20-6-4-5-19-14/h7,9,17H,4-6,8H2,1-3H3
InChIKeyKLWPFOKWWBHIBM-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.03
Rot. Bonds4

About 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone

1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone (PubChem CID 117479462) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
PubChem CID117479462
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Cl)c2c(c1C(C)C)OCCCO2
InChIInChI=1S/C15H20ClNO3/c1-9(2)13-10(12(18)8-17-3)7-11(16)14-15(13)20-6-4-5-19-14/h7,9,17H,4-6,8H2,1-3H3
InChIKeyKLWPFOKWWBHIBM-UHFFFAOYSA-N
XLogP3.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone with MolForge

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Related Compounds

1-(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117460366
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-(7-chloro-4-propan-2-yl-1,3-benzodioxol-5-yl)ethanone
CID 84702184
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
CID 117427376
2-amino-1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanone
CID 84701574
2-(8-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117428007
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
CID 117452218
1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone
CID 117486127

Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone (CID 117479462) is 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone is CNCC(=O)c1cc(Cl)c2c(c1C(C)C)OCCCO2.
What is the InChIKey of 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
The InChIKey is KLWPFOKWWBHIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-9(2)13-10(12(18)8-17-3)7-11(16)14-15(13)20-6-4-5-19-14/h7,9,17H,4-6,8H2,1-3H3.
What are the key properties of 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone?
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone has a molecular weight of 297.78 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 117479462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).