2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid

C14H18ClNO4 — CID 43754101

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H18ClNO4/c1-2-4-16-12(14(17)18)9-7-10(15)13-11(8-9)19-5-3-6-20-13/h7-8,12,16H,2-6H2,1H3,(H,17,18)
InChIKeyLAGMIUMLTYBXMW-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.63
Rot. Bonds5

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid (PubChem CID 43754101) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
PubChem CID43754101
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
SMILESCCCNC(C(=O)O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H18ClNO4/c1-2-4-16-12(14(17)18)9-7-10(15)13-11(8-9)19-5-3-6-20-13/h7-8,12,16H,2-6H2,1H3,(H,17,18)
InChIKeyLAGMIUMLTYBXMW-UHFFFAOYSA-N
XLogP2.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetamide
CID 60996487
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
CID 103378041

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid (CID 43754101) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid is CCCNC(C(=O)O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid?
The InChIKey is LAGMIUMLTYBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-4-16-12(14(17)18)9-7-10(15)13-11(8-9)19-5-3-6-20-13/h7-8,12,16H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid has a molecular weight of 299.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid is sourced from PubChem (CID 43754101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).