1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile

C16H22N4O — CID 131929749

IUPAC1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCc2cc(CC(C)C)no2)cc(C#N)n1C
InChIInChI=1S/C16H22N4O/c1-11(2)5-14-7-16(21-19-14)10-18-9-13-6-15(8-17)20(4)12(13)3/h6-7,11,18H,5,9-10H2,1-4H3
InChIKeyZWUODEQANGFHRM-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.68
Rot. Bonds6

About 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile

1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile (PubChem CID 131929749) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile
PubChem CID131929749
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile
SMILESCc1c(CNCc2cc(CC(C)C)no2)cc(C#N)n1C
InChIInChI=1S/C16H22N4O/c1-11(2)5-14-7-16(21-19-14)10-18-9-13-6-15(8-17)20(4)12(13)3/h6-7,11,18H,5,9-10H2,1-4H3
InChIKeyZWUODEQANGFHRM-UHFFFAOYSA-N
XLogP2.68
TPSA66.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile (CID 131929749) is 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile is Cc1c(CNCc2cc(CC(C)C)no2)cc(C#N)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile?
The InChIKey is ZWUODEQANGFHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)5-14-7-16(21-19-14)10-18-9-13-6-15(8-17)20(4)12(13)3/h6-7,11,18H,5,9-10H2,1-4H3.
What are the key properties of 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile?
1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methylamino]methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 131929749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).