(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H19NO4 — CID 107406432

IUPAC(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(O)cc2O)CC1
InChIInChI=1S/C14H19NO4/c1-14(19)5-2-7-15(8-6-14)13(18)11-4-3-10(16)9-12(11)17/h3-4,9,16-17,19H,2,5-8H2,1H3
InChIKeyBUXGVBPMTDMFIY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.47
Rot. Bonds1

About (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107406432) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107406432
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(O)cc2O)CC1
InChIInChI=1S/C14H19NO4/c1-14(19)5-2-7-15(8-6-14)13(18)11-4-3-10(16)9-12(11)17/h3-4,9,16-17,19H,2,5-8H2,1H3
InChIKeyBUXGVBPMTDMFIY-UHFFFAOYSA-N
XLogP1.47
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
(2-hydroxy-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404889
(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103892619
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxynaphthalen-2-yl)methanone
CID 80710393
(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282816
(2,4-dihydroxyphenyl)-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 103892687
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107406432) is (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccc(O)cc2O)CC1.
What is the InChIKey of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is BUXGVBPMTDMFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(19)5-2-7-15(8-6-14)13(18)11-4-3-10(16)9-12(11)17/h3-4,9,16-17,19H,2,5-8H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 265.31 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107406432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).