1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile

C27H30N4O3 — CID 142679559

IUPAC1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
SMILESCN(CCCN1CCC(C#N)(c2ccccc2)CC1)Cc1cc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C27H30N4O3/c1-30(18-23-17-24(29-34-23)21-8-9-25-26(16-21)33-20-32-25)12-5-13-31-14-10-27(19-28,11-15-31)22-6-3-2-4-7-22/h2-4,6-9,16-17H,5,10-15,18,20H2,1H3
InChIKeyVKJAMVZBOWTCHT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.45
Rot. Bonds8

About 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile

1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 142679559) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID142679559
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
SMILESCN(CCCN1CCC(C#N)(c2ccccc2)CC1)Cc1cc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C27H30N4O3/c1-30(18-23-17-24(29-34-23)21-8-9-25-26(16-21)33-20-32-25)12-5-13-31-14-10-27(19-28,11-15-31)22-6-3-2-4-7-22/h2-4,6-9,16-17H,5,10-15,18,20H2,1H3
InChIKeyVKJAMVZBOWTCHT-UHFFFAOYSA-N
XLogP4.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile (CID 142679559) is 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile is CN(CCCN1CCC(C#N)(c2ccccc2)CC1)Cc1cc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is VKJAMVZBOWTCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-30(18-23-17-24(29-34-23)21-8-9-25-26(16-21)33-20-32-25)12-5-13-31-14-10-27(19-28,11-15-31)22-6-3-2-4-7-22/h2-4,6-9,16-17H,5,10-15,18,20H2,1H3.
What are the key properties of 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methyl-methylamino]propyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 142679559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).