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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Related Compounds

3-[2-Methyl-3-(piperazin-1-yl)phenoxymethyl]benzonitrile
CID 25263306
4-(4-Cyclohexyloxyphenyl)-2-[2-(dimethylamino)ethylamino]-6-methylbenzonitrile
CID 176045256
2-[2-(Dimethylamino)ethylamino]-6-hydroxy-4-(4-phenoxyphenyl)benzonitrile
CID 177646999
2-[2-(Dimethylamino)ethylamino]-6-hydroxy-4-[4-(3-methylphenoxy)phenyl]benzonitrile
CID 177647447
4-(4-Cyclohexyloxyphenyl)-2-[2-(dimethylamino)ethylamino]-6-hydroxybenzonitrile
CID 177648573
(2R)-3-(3-tert-butyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine
CID 70646118
(2R)-3-(3-ethyl-5-piperazin-1-ylphenoxy)-2-fluoropropan-1-amine
CID 118527367
(2R)-2-fluoro-3-(3-methyl-5-piperazin-1-ylphenoxy)propan-1-amine
CID 134446964
Ethane;4-[4-[4-[5-(propylamino)pentoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992761
3-Fluoro-2-piperazin-1-yl-4-propan-2-yloxybenzonitrile
CID 171779939
2-Fluoro-4-methoxy-6-piperazin-1-ylbenzonitrile
CID 171779946
4-[3-(Diethylamino)phenoxy]benzene-1,2-dicarbonitrile
CID 71421692

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).