methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate

C16H23NO4 — CID 43725974

IUPACmethyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-11(17-16(2,3)15(18)19-4)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,5,8-9H2,1-4H3
InChIKeyQPRCPLWCUJOUBV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.45
Rot. Bonds4

About methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate

methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate (PubChem CID 43725974) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
PubChem CID43725974
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-11(17-16(2,3)15(18)19-4)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,5,8-9H2,1-4H3
InChIKeyQPRCPLWCUJOUBV-UHFFFAOYSA-N
XLogP2.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55593927
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate (CID 43725974) is methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate is COC(=O)C(C)(C)NC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate?
The InChIKey is QPRCPLWCUJOUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(17-16(2,3)15(18)19-4)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate?
methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate has a molecular weight of 293.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanoate is sourced from PubChem (CID 43725974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).