3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid

C18H19NO4 — CID 120509959

IUPAC3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2cccc3c2OCCCO3)c1
InChIInChI=1S/C18H19NO4/c20-18(21)14-5-1-4-13(10-14)11-19-12-15-6-2-7-16-17(15)23-9-3-8-22-16/h1-2,4-7,10,19H,3,8-9,11-12H2,(H,20,21)
InChIKeyKCEICUFZBCAARY-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.84
Rot. Bonds5

About 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid

3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid (PubChem CID 120509959) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
PubChem CID120509959
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCc2cccc3c2OCCCO3)c1
InChIInChI=1S/C18H19NO4/c20-18(21)14-5-1-4-13(10-14)11-19-12-15-6-2-7-16-17(15)23-9-3-8-22-16/h1-2,4-7,10,19H,3,8-9,11-12H2,(H,20,21)
InChIKeyKCEICUFZBCAARY-UHFFFAOYSA-N
XLogP2.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid with MolForge

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Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]phenol
CID 115603263
3-[[(2-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 120509971
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
CID 106234592
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
CID 122054456
3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)phenoxy]methyl]benzoic acid
CID 166380758
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
CID 60782560

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid (CID 120509959) is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid is O=C(O)c1cccc(CNCc2cccc3c2OCCCO3)c1.
What is the InChIKey of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid?
The InChIKey is KCEICUFZBCAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c20-18(21)14-5-1-4-13(10-14)11-19-12-15-6-2-7-16-17(15)23-9-3-8-22-16/h1-2,4-7,10,19H,3,8-9,11-12H2,(H,20,21).
What are the key properties of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid?
3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 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-6-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 120509959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).