(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

C14H19ClN2O2 — CID 116634475

IUPAC(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(Cl)c(C(=O)N2CCCCCC2CO)cn1
InChIInChI=1S/C14H19ClN2O2/c1-10-7-13(15)12(8-16-10)14(19)17-6-4-2-3-5-11(17)9-18/h7-8,11,18H,2-6,9H2,1H3
InChIKeyFTPZJCYBKTXBHK-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.42
Rot. Bonds2

About (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone

(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116634475) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116634475
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(Cl)c(C(=O)N2CCCCCC2CO)cn1
InChIInChI=1S/C14H19ClN2O2/c1-10-7-13(15)12(8-16-10)14(19)17-6-4-2-3-5-11(17)9-18/h7-8,11,18H,2-6,9H2,1H3
InChIKeyFTPZJCYBKTXBHK-UHFFFAOYSA-N
XLogP2.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(ethylamino)-6-methyl-3-pyridinyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637942
[2-(hydroxymethyl)pyrrolidin-1-yl]-[6-methyl-4-(methylamino)-3-pyridinyl]methanone
CID 81240172
(4-chloro-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81225917
(2-chloro-6-methylpyrimidin-4-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 114219653
(5-amino-2-methyl-3-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61039382
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[4-(ethylamino)-6-methyl-3-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 81235968
(2-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898
(4-chloro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351034

Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116634475) is (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is Cc1cc(Cl)c(C(=O)N2CCCCCC2CO)cn1.
What is the InChIKey of (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is FTPZJCYBKTXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-7-13(15)12(8-16-10)14(19)17-6-4-2-3-5-11(17)9-18/h7-8,11,18H,2-6,9H2,1H3.
What are the key properties of (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone?
(4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 282.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-methyl-3-pyridinyl)-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116634475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).