2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile

C17H23N3O — CID 171779994

IUPAC2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C2CC2)c(C#N)c(N2CCNCC2)c1
InChIInChI=1S/C17H23N3O/c1-12(2)21-14-9-15(13-3-4-13)16(11-18)17(10-14)20-7-5-19-6-8-20/h9-10,12-13,19H,3-8H2,1-2H3
InChIKeyLMMUMBXNBXFDOW-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.63
Rot. Bonds4

About 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile

2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile (PubChem CID 171779994) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile
PubChem CID171779994
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C2CC2)c(C#N)c(N2CCNCC2)c1
InChIInChI=1S/C17H23N3O/c1-12(2)21-14-9-15(13-3-4-13)16(11-18)17(10-14)20-7-5-19-6-8-20/h9-10,12-13,19H,3-8H2,1-2H3
InChIKeyLMMUMBXNBXFDOW-UHFFFAOYSA-N
XLogP2.63
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
The IUPAC name of 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile (CID 171779994) is 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile.
What is the SMILES notation for 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
The canonical SMILES for 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C2CC2)c(C#N)c(N2CCNCC2)c1.
What is the InChIKey of 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
The InChIKey is LMMUMBXNBXFDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12(2)21-14-9-15(13-3-4-13)16(11-18)17(10-14)20-7-5-19-6-8-20/h9-10,12-13,19H,3-8H2,1-2H3.
What are the key properties of 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile?
2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile is sourced from PubChem (CID 171779994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).