(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone

C14H20N2O2 — CID 107406591

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCCC(C)(O)CC2)ccn1
InChIInChI=1S/C14H20N2O2/c1-11-10-12(4-7-15-11)13(17)16-8-3-5-14(2,18)6-9-16/h4,7,10,18H,3,5-6,8-9H2,1-2H3
InChIKeyAJXSKQCOYLCYAN-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.77
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone (PubChem CID 107406591) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
PubChem CID107406591
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCCC(C)(O)CC2)ccn1
InChIInChI=1S/C14H20N2O2/c1-11-10-12(4-7-15-11)13(17)16-8-3-5-14(2,18)6-9-16/h4,7,10,18H,3,5-6,8-9H2,1-2H3
InChIKeyAJXSKQCOYLCYAN-UHFFFAOYSA-N
XLogP1.77
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
CID 107405992
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 107406442
9-(2-methylpyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione
CID 155579356
4-ethyl-1-(2-methylpyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106752604
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
(3-chloro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406073
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone (CID 107406591) is (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCCC(C)(O)CC2)ccn1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone?
The InChIKey is AJXSKQCOYLCYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-10-12(4-7-15-11)13(17)16-8-3-5-14(2,18)6-9-16/h4,7,10,18H,3,5-6,8-9H2,1-2H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone has a molecular weight of 248.33 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 107406591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).