3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid

C14H19NO4 — CID 65063169

IUPAC3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-15(6-5-14(16)17)10-11-3-4-12-13(9-11)19-8-2-7-18-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyWZJWSQHYEAPPCY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.75
Rot. Bonds5

About 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid

3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid (PubChem CID 65063169) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
PubChem CID65063169
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-15(6-5-14(16)17)10-11-3-4-12-13(9-11)19-8-2-7-18-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,17)
InChIKeyWZJWSQHYEAPPCY-UHFFFAOYSA-N
XLogP1.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166358
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110767459
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
2-[cyclopropyl(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)amino]acetic acid
CID 65058170
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-phenylacetamide
CID 31380025
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid (CID 65063169) is 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid is CN(CCC(=O)O)Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid?
The InChIKey is WZJWSQHYEAPPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(6-5-14(16)17)10-11-3-4-12-13(9-11)19-8-2-7-18-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,17).
What are the key properties of 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid?
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 65063169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).