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

C19H23NO3 — CID 112815839

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23NO3/c1-3-21-17-8-5-4-7-16(17)20-14(2)15-9-10-18-19(13-15)23-12-6-11-22-18/h4-5,7-10,13-14,20H,3,6,11-12H2,1-2H3
InChIKeyFUUFRALAPVCUEF-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.42
Rot. Bonds5

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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline (PubChem CID 112815839) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline
PubChem CID112815839
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline
SMILESCCOc1ccccc1NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23NO3/c1-3-21-17-8-5-4-7-16(17)20-14(2)15-9-10-18-19(13-15)23-12-6-11-22-18/h4-5,7-10,13-14,20H,3,6,11-12H2,1-2H3
InChIKeyFUUFRALAPVCUEF-UHFFFAOYSA-N
XLogP4.42
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43191738
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46624598
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methoxyaniline
CID 43757843
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
CID 43178626
N-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-ethoxybenzamide
CID 42916620
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 45015101
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197632
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline (CID 112815839) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline is CCOc1ccccc1NC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline?
The InChIKey is FUUFRALAPVCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-21-17-8-5-4-7-16(17)20-14(2)15-9-10-18-19(13-15)23-12-6-11-22-18/h4-5,7-10,13-14,20H,3,6,11-12H2,1-2H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline has a molecular weight of 313.40 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-ethoxyaniline is sourced from PubChem (CID 112815839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).