acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol

C21H35NO4 — CID 171686889

IUPACacetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol
SMILESCC(=O)O.CCC(CC)(CO)CN(C)CC1CCOc2ccccc2C1
InChIInChI=1S/C19H31NO2.C2H4O2/c1-4-19(5-2,15-21)14-20(3)13-16-10-11-22-18-9-7-6-8-17(18)12-16;1-2(3)4/h6-9,16,21H,4-5,10-15H2,1-3H3;1H3,(H,3,4)
InChIKeyAHQGEOGZKSRILI-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.45
Rot. Bonds7

About acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol

acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol (PubChem CID 171686889) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Nameacetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol
PubChem CID171686889
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nameacetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol
SMILESCC(=O)O.CCC(CC)(CO)CN(C)CC1CCOc2ccccc2C1
InChIInChI=1S/C19H31NO2.C2H4O2/c1-4-19(5-2,15-21)14-20(3)13-16-10-11-22-18-9-7-6-8-17(18)12-16;1-2(3)4/h6-9,16,21H,4-5,10-15H2,1-3H3;1H3,(H,3,4)
InChIKeyAHQGEOGZKSRILI-UHFFFAOYSA-N
XLogP3.45
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]piperazin-1-yl]ethanone
CID 97281274
N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97286523
oxalic acid;2,3,4,5-tetrahydro-1-benzoxepin-4-amine
CID 118995107
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97274288
1-[2-[methyl-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]amino]ethyl]piperidin-2-one
CID 97286604
4-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]benzamide
CID 97272217
N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97281572
2-(bromomethyl)-2-ethyl-N-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 65003847
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
1-methyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,4-diazepane
CID 72905849
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 72925890

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol?
The IUPAC name of acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol (CID 171686889) is acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol.
What is the SMILES notation for acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol?
The canonical SMILES for acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol is CC(=O)O.CCC(CC)(CO)CN(C)CC1CCOc2ccccc2C1.
What is the InChIKey of acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol?
The InChIKey is AHQGEOGZKSRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2.C2H4O2/c1-4-19(5-2,15-21)14-20(3)13-16-10-11-22-18-9-7-6-8-17(18)12-16;1-2(3)4/h6-9,16,21H,4-5,10-15H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol?
acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol has a molecular weight of 365.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethyl-2-[[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl]butan-1-ol is sourced from PubChem (CID 171686889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).