N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide

C20H23NO5 — CID 45015101

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCC(C1=CC2=C(C=C1)OCCCO2)NC(=O)COC3=CC=CC=C3OC
InChIInChI=1S/C20H23NO5/c1-14(15-8-9-18-19(12-15)25-11-5-10-24-18)21-20(22)13-26-17-7-4-3-6-16(17)23-2/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,21,22)
InChIKeyBHXVPNTVVMVBQX-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.20
Rot. Bonds6

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 45015101) has the molecular formula C20H23NO5 and a molecular weight of 357.40 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID45015101
Molecular FormulaC20H23NO5
Molecular Weight357.40 g/mol
Exact Mass357.16
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCC(C1=CC2=C(C=C1)OCCCO2)NC(=O)COC3=CC=CC=C3OC
InChIInChI=1S/C20H23NO5/c1-14(15-8-9-18-19(12-15)25-11-5-10-24-18)21-20(22)13-26-17-7-4-3-6-16(17)23-2/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,21,22)
InChIKeyBHXVPNTVVMVBQX-UHFFFAOYSA-N
XLogP3.20
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity446

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide (CID 45015101) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide is CC(C1=CC2=C(C=C1)OCCCO2)NC(=O)COC3=CC=CC=C3OC.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is BHXVPNTVVMVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14(15-8-9-18-19(12-15)25-11-5-10-24-18)21-20(22)13-26-17-7-4-3-6-16(17)23-2/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 357.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 45015101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).