methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate

C15H21NO4 — CID 60870308

IUPACmethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO4/c1-18-15(17)4-2-7-16-11-12-5-6-13-14(10-12)20-9-3-8-19-13/h5-6,10,16H,2-4,7-9,11H2,1H3
InChIKeySWXPGDWKUDCEGP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.89
Rot. Bonds6

About methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate (PubChem CID 60870308) 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-7-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
PubChem CID60870308
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
SMILESCOC(=O)CCCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21NO4/c1-18-15(17)4-2-7-16-11-12-5-6-13-14(10-12)20-9-3-8-19-13/h5-6,10,16H,2-4,7-9,11H2,1H3
InChIKeySWXPGDWKUDCEGP-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

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60870690
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
CID 60782560
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-propan-2-yloxybutan-1-amine
CID 106007539
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate (CID 60870308) is methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate is COC(=O)CCCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate?
The InChIKey is SWXPGDWKUDCEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-15(17)4-2-7-16-11-12-5-6-13-14(10-12)20-9-3-8-19-13/h5-6,10,16H,2-4,7-9,11H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate?
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-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-7-ylmethylamino)butanoate is sourced from PubChem (CID 60870308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).