2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C18H22N2O — CID 20852986

IUPAC2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1cccc(Cn2cccc2C2=NC(C(C)C)CO2)c1
InChIInChI=1S/C18H22N2O/c1-13(2)16-12-21-18(19-16)17-8-5-9-20(17)11-15-7-4-6-14(3)10-15/h4-10,13,16H,11-12H2,1-3H3
InChIKeyRZGPHALDMKDSCY-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.65
Rot. Bonds4

About 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 20852986) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID20852986
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1cccc(Cn2cccc2C2=NC(C(C)C)CO2)c1
InChIInChI=1S/C18H22N2O/c1-13(2)16-12-21-18(19-16)17-8-5-9-20(17)11-15-7-4-6-14(3)10-15/h4-10,13,16H,11-12H2,1-3H3
InChIKeyRZGPHALDMKDSCY-UHFFFAOYSA-N
XLogP3.65
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 20852986) is 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is Cc1cccc(Cn2cccc2C2=NC(C(C)C)CO2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is RZGPHALDMKDSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13(2)16-12-21-18(19-16)17-8-5-9-20(17)11-15-7-4-6-14(3)10-15/h4-10,13,16H,11-12H2,1-3H3.
What are the key properties of 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 282.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20852986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).