(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

C16H23NO4 — CID 107704806

IUPAC(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCC(O)CC1CCCCCN1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C16H23NO4/c1-11(18)7-13-5-3-2-4-6-17(13)16(21)12-8-14(19)10-15(20)9-12/h8-11,13,18-20H,2-7H2,1H3
InChIKeyJTQYXQIDAISZOW-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.25
Rot. Bonds3

About (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (PubChem CID 107704806) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
PubChem CID107704806
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCC(O)CC1CCCCCN1C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C16H23NO4/c1-11(18)7-13-5-3-2-4-6-17(13)16(21)12-8-14(19)10-15(20)9-12/h8-11,13,18-20H,2-7H2,1H3
InChIKeyJTQYXQIDAISZOW-UHFFFAOYSA-N
XLogP2.25
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 79549123
(3,5-dihydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 107704932
(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79539952
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 79560605
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 79560105
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107015758
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
[2-(2-hydroxypropyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 79539295
[2-(2-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 79549270
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 107015756
(3,5-dihydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107703913
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 79552839

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The IUPAC name of (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (CID 107704806) is (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.
What is the SMILES notation for (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The canonical SMILES for (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is CC(O)CC1CCCCCN1C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The InChIKey is JTQYXQIDAISZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(18)7-13-5-3-2-4-6-17(13)16(21)12-8-14(19)10-15(20)9-12/h8-11,13,18-20H,2-7H2,1H3.
What are the key properties of (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone has a molecular weight of 293.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is sourced from PubChem (CID 107704806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).