1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone

C20H30N2O2 — CID 660546

IUPAC1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1
InChIInChI=1S/C20H30N2O2/c1-17-7-6-8-19(15-17)24-16-20(23)22-13-9-18(10-14-22)21-11-4-2-3-5-12-21/h6-8,15,18H,2-5,9-14,16H2,1H3
InChIKeyKFJWLROMWAUXAI-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.24
Rot. Bonds4

About 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone

1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 660546) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
PubChem CID660546
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1
InChIInChI=1S/C20H30N2O2/c1-17-7-6-8-19(15-17)24-16-20(23)22-13-9-18(10-14-22)21-11-4-2-3-5-12-21/h6-8,15,18H,2-5,9-14,16H2,1H3
InChIKeyKFJWLROMWAUXAI-UHFFFAOYSA-N
XLogP3.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone (CID 660546) is 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCC(N3CCCCCC3)CC2)c1.
What is the InChIKey of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone?
The InChIKey is KFJWLROMWAUXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-17-7-6-8-19(15-17)24-16-20(23)22-13-9-18(10-14-22)21-11-4-2-3-5-12-21/h6-8,15,18H,2-5,9-14,16H2,1H3.
What are the key properties of 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone?
1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 330.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 660546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).