5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one

C20H30N2O3 — CID 126466793

IUPAC5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one
SMILESCOc1ccc(CN2CCC(N3CCCCC3CO)CCC2=O)cc1
InChIInChI=1S/C20H30N2O3/c1-25-19-8-5-16(6-9-19)14-21-13-11-17(7-10-20(21)24)22-12-3-2-4-18(22)15-23/h5-6,8-9,17-18,23H,2-4,7,10-15H2,1H3
InChIKeyRMKGJGJZWWFIIH-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.42
Rot. Bonds5

About 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one

5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one (PubChem CID 126466793) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one
PubChem CID126466793
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one
SMILESCOc1ccc(CN2CCC(N3CCCCC3CO)CCC2=O)cc1
InChIInChI=1S/C20H30N2O3/c1-25-19-8-5-16(6-9-19)14-21-13-11-17(7-10-20(21)24)22-12-3-2-4-18(22)15-23/h5-6,8-9,17-18,23H,2-4,7,10-15H2,1H3
InChIKeyRMKGJGJZWWFIIH-UHFFFAOYSA-N
XLogP2.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
The IUPAC name of 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one (CID 126466793) is 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one.
What is the SMILES notation for 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
The canonical SMILES for 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one is COc1ccc(CN2CCC(N3CCCCC3CO)CCC2=O)cc1.
What is the InChIKey of 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
The InChIKey is RMKGJGJZWWFIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-25-19-8-5-16(6-9-19)14-21-13-11-17(7-10-20(21)24)22-12-3-2-4-18(22)15-23/h5-6,8-9,17-18,23H,2-4,7,10-15H2,1H3.
What are the key properties of 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one?
5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one has a molecular weight of 346.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]azepan-2-one is sourced from PubChem (CID 126466793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).