1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C20H31NO3 — CID 56760016

IUPAC1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CCC(CO)(CCCc2ccccc2)CC1
InChIInChI=1S/C20H31NO3/c1-19(2,24-3)18(23)21-14-12-20(16-22,13-15-21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,22H,7,10-16H2,1-3H3
InChIKeyVCDHSRATWUEUNP-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.04
Rot. Bonds7

About 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 56760016) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID56760016
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1CCC(CO)(CCCc2ccccc2)CC1
InChIInChI=1S/C20H31NO3/c1-19(2,24-3)18(23)21-14-12-20(16-22,13-15-21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,22H,7,10-16H2,1-3H3
InChIKeyVCDHSRATWUEUNP-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 56760016) is 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CCC(CO)(CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is VCDHSRATWUEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-19(2,24-3)18(23)21-14-12-20(16-22,13-15-21)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,22H,7,10-16H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 333.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 56760016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).