methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate

C16H23NO4 — CID 103868338

IUPACmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
SMILESCCCCC(Nc1ccc2c(c1)OCCCO2)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-3-4-6-13(16(18)19-2)17-12-7-8-14-15(11-12)21-10-5-9-20-14/h7-8,11,13,17H,3-6,9-10H2,1-2H3
InChIKeyCGZQXGZCVQKWFW-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate

methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate (PubChem CID 103868338) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
PubChem CID103868338
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
SMILESCCCCC(Nc1ccc2c(c1)OCCCO2)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-3-4-6-13(16(18)19-2)17-12-7-8-14-15(11-12)21-10-5-9-20-14/h7-8,11,13,17H,3-6,9-10H2,1-2H3
InChIKeyCGZQXGZCVQKWFW-UHFFFAOYSA-N
XLogP2.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxybutanimidamide
CID 77026066
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxypentanamide
CID 81086085
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate (CID 103868338) is methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate is CCCCC(Nc1ccc2c(c1)OCCCO2)C(=O)OC.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate?
The InChIKey is CGZQXGZCVQKWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-4-6-13(16(18)19-2)17-12-7-8-14-15(11-12)21-10-5-9-20-14/h7-8,11,13,17H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate?
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate has a molecular weight of 293.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate is sourced from PubChem (CID 103868338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).