acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C25H41N3O7 — CID 154906782

IUPACacetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCC(=O)O.CC(=O)O.NCCOc1cccc(CC(=O)N2CCCOC(CN3CCCCC3)C2)c1
InChIInChI=1S/C21H33N3O3.2C2H4O2/c22-8-13-27-19-7-4-6-18(14-19)15-21(25)24-11-5-12-26-20(17-24)16-23-9-2-1-3-10-23;2*1-2(3)4/h4,6-7,14,20H,1-3,5,8-13,15-17,22H2;2*1H3,(H,3,4)
InChIKeyOOMRCNXZGYVCTG-UHFFFAOYSA-N
MW495.62 g/mol
LogP1.85
Rot. Bonds7

About acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 154906782) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Nameacetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID154906782
Molecular FormulaC25H41N3O7
Molecular Weight495.62 g/mol
Exact Mass495.29
IUPAC Nameacetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCC(=O)O.CC(=O)O.NCCOc1cccc(CC(=O)N2CCCOC(CN3CCCCC3)C2)c1
InChIInChI=1S/C21H33N3O3.2C2H4O2/c22-8-13-27-19-7-4-6-18(14-19)15-21(25)24-11-5-12-26-20(17-24)16-23-9-2-1-3-10-23;2*1-2(3)4/h4,6-7,14,20H,1-3,5,8-13,15-17,22H2;2*1H3,(H,3,4)
InChIKeyOOMRCNXZGYVCTG-UHFFFAOYSA-N
XLogP1.85
TPSA142.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99929489
2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 126436592
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-[3-(2-aminoethoxy)phenyl]-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 118773564
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 126427678
2-(4-methoxyphenyl)-1-[4-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 42861902
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200
(3S)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 119173861
2-[4-[2-[3-(pyridin-3-ylmethoxy)phenyl]acetyl]morpholin-2-yl]acetic acid
CID 120527790

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 154906782) is acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is CC(=O)O.CC(=O)O.NCCOc1cccc(CC(=O)N2CCCOC(CN3CCCCC3)C2)c1.
What is the InChIKey of acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is OOMRCNXZGYVCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.2C2H4O2/c22-8-13-27-19-7-4-6-18(14-19)15-21(25)24-11-5-12-26-20(17-24)16-23-9-2-1-3-10-23;2*1-2(3)4/h4,6-7,14,20H,1-3,5,8-13,15-17,22H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 495.62 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 154906782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).