methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate

C15H21NO4 — CID 60782560

IUPACmethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1cccc2c1OCCCO2
InChIInChI=1S/C15H21NO4/c1-18-14(17)7-3-8-16-11-12-5-2-6-13-15(12)20-10-4-9-19-13/h2,5-6,16H,3-4,7-11H2,1H3
InChIKeyPUAPPFRTVSGAJR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.89
Rot. Bonds6

About methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate (PubChem CID 60782560) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
PubChem CID60782560
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1cccc2c1OCCCO2
InChIInChI=1S/C15H21NO4/c1-18-14(17)7-3-8-16-11-12-5-2-6-13-15(12)20-10-4-9-19-13/h2,5-6,16H,3-4,7-11H2,1H3
InChIKeyPUAPPFRTVSGAJR-UHFFFAOYSA-N
XLogP1.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
CID 106234592
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate (CID 60782560) is methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate is COC(=O)CCCNCc1cccc2c1OCCCO2.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate?
The InChIKey is PUAPPFRTVSGAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-14(17)7-3-8-16-11-12-5-2-6-13-15(12)20-10-4-9-19-13/h2,5-6,16H,3-4,7-11H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate?
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate is sourced from PubChem (CID 60782560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).