[4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

C20H30N2O2 — CID 47078383

IUPAC[4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIInChI=1S/C20H30N2O2/c1-16-6-7-19(23)18(14-16)20(24)22-12-8-17(9-13-22)15-21-10-4-2-3-5-11-21/h6-7,14,17,23H,2-5,8-13,15H2,1H3
InChIKeyGREZBHDIQAEDCE-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.43
Rot. Bonds3

About [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

[4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 47078383) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID47078383
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCC(CN3CCCCCC3)CC2)c1
InChIInChI=1S/C20H30N2O2/c1-16-6-7-19(23)18(14-16)20(24)22-12-8-17(9-13-22)15-21-10-4-2-3-5-11-21/h6-7,14,17,23H,2-5,8-13,15H2,1H3
InChIKeyGREZBHDIQAEDCE-UHFFFAOYSA-N
XLogP3.43
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 47078383) is [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CCC(CN3CCCCCC3)CC2)c1.
What is the InChIKey of [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is GREZBHDIQAEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-16-6-7-19(23)18(14-16)20(24)22-12-8-17(9-13-22)15-21-10-4-2-3-5-11-21/h6-7,14,17,23H,2-5,8-13,15H2,1H3.
What are the key properties of [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
[4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 330.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 47078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).