1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

C20H30N2O3 — CID 24817410

IUPAC1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)CCN2CCCO2)C1
InChIInChI=1S/C20H30N2O3/c1-17-6-2-3-7-18(17)14-20(16-23)9-4-10-21(15-20)19(24)8-12-22-11-5-13-25-22/h2-3,6-7,23H,4-5,8-16H2,1H3
InChIKeyRAHJBBUFRRSPIO-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.17
Rot. Bonds6

About 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one (PubChem CID 24817410) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
PubChem CID24817410
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
SMILESCc1ccccc1CC1(CO)CCCN(C(=O)CCN2CCCO2)C1
InChIInChI=1S/C20H30N2O3/c1-17-6-2-3-7-18(17)14-20(16-23)9-4-10-21(15-20)19(24)8-12-22-11-5-13-25-22/h2-3,6-7,23H,4-5,8-16H2,1H3
InChIKeyRAHJBBUFRRSPIO-UHFFFAOYSA-N
XLogP2.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one (CID 24817410) is 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one is Cc1ccccc1CC1(CO)CCCN(C(=O)CCN2CCCO2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
The InChIKey is RAHJBBUFRRSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-17-6-2-3-7-18(17)14-20(16-23)9-4-10-21(15-20)19(24)8-12-22-11-5-13-25-22/h2-3,6-7,23H,4-5,8-16H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one?
1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one is sourced from PubChem (CID 24817410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).