5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile

C19H27N3O — CID 129253704

IUPAC5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
SMILESCCC(C)(C)c1ccc(N2CCN(C3COC3)CC2)c(C#N)c1
InChIInChI=1S/C19H27N3O/c1-4-19(2,3)16-5-6-18(15(11-16)12-20)22-9-7-21(8-10-22)17-13-23-14-17/h5-6,11,17H,4,7-10,13-14H2,1-3H3
InChIKeyINMGAIJZEGVCKF-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.77
Rot. Bonds4

About 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile

5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile (PubChem CID 129253704) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
PubChem CID129253704
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
SMILESCCC(C)(C)c1ccc(N2CCN(C3COC3)CC2)c(C#N)c1
InChIInChI=1S/C19H27N3O/c1-4-19(2,3)16-5-6-18(15(11-16)12-20)22-9-7-21(8-10-22)17-13-23-14-17/h5-6,11,17H,4,7-10,13-14H2,1-3H3
InChIKeyINMGAIJZEGVCKF-UHFFFAOYSA-N
XLogP2.77
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile
CID 121300475
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
2-chloro-4-(2-methylbutan-2-yl)benzonitrile
CID 146174656
1-(4-nitro-2-propoxyphenyl)-4-(oxetan-3-yl)piperazine
CID 118185265
1-(2-methylphenyl)-4-(oxetan-3-yl)piperazine
CID 138525322
2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
CID 62301953
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
CID 107927637
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[4-(azetidin-3-yl)piperazin-1-yl]-5-chlorobenzonitrile
CID 66202012
2-hydroxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 138576450
3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine
CID 145052816
6-ethoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]pyridin-1-ium-2-amine
CID 142562030

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile (CID 129253704) is 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile is CCC(C)(C)c1ccc(N2CCN(C3COC3)CC2)c(C#N)c1.
What is the InChIKey of 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
The InChIKey is INMGAIJZEGVCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-4-19(2,3)16-5-6-18(15(11-16)12-20)22-9-7-21(8-10-22)17-13-23-14-17/h5-6,11,17H,4,7-10,13-14H2,1-3H3.
What are the key properties of 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile?
5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile has a molecular weight of 313.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-2-[4-(oxetan-3-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 129253704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).