N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

C18H27NO4 — CID 91769778

IUPACN-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1cc2c(cc1OC)OCCCO2)CC1CCCO1
InChIInChI=1S/C18H27NO4/c1-3-19(13-15-6-4-7-21-15)12-14-10-17-18(11-16(14)20-2)23-9-5-8-22-17/h10-11,15H,3-9,12-13H2,1-2H3
InChIKeyXMPWRCMGFRWYFV-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.86
Rot. Bonds6

About N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 91769778) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID91769778
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC NameN-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1cc2c(cc1OC)OCCCO2)CC1CCCO1
InChIInChI=1S/C18H27NO4/c1-3-19(13-15-6-4-7-21-15)12-14-10-17-18(11-16(14)20-2)23-9-5-8-22-17/h10-11,15H,3-9,12-13H2,1-2H3
InChIKeyXMPWRCMGFRWYFV-UHFFFAOYSA-N
XLogP2.86
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine with MolForge

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Related Compounds

4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-methoxyaniline
CID 107208296
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 77086337
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(2R)-oxolan-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 99932972
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-4-fluoroaniline
CID 61433507
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497130
N-[(2,5-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497332
N-[(2,5-dimethoxyphenyl)methyl]-N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 43818695
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
CID 42197072
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)-N-(oxolan-2-ylmethyl)methanamine
CID 46962832
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 43818156

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (CID 91769778) is N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is CCN(Cc1cc2c(cc1OC)OCCCO2)CC1CCCO1.
What is the InChIKey of N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is XMPWRCMGFRWYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-19(13-15-6-4-7-21-15)12-14-10-17-18(11-16(14)20-2)23-9-5-8-22-17/h10-11,15H,3-9,12-13H2,1-2H3.
What are the key properties of N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 321.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 91769778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).