(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile

C22H26N4O2+2 — CID 6968452

IUPAC(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)[NH+]2CC[NH+]([C@@H](C#N)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H24N4O2/c1-27-19-7-3-17(4-8-19)21(15-23)25-11-13-26(14-12-25)22(16-24)18-5-9-20(28-2)10-6-18/h3-10,21-22H,11-14H2,1-2H3/p+2/t21-,22-/m0/s1
InChIKeyLAWXUGNCFXSFTO-VXKWHMMOSA-P
MW378.48 g/mol
LogP0.32
Rot. Bonds6

About (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile

(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 6968452) has the molecular formula C22H26N4O2+2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID6968452
Molecular FormulaC22H26N4O2+2
Molecular Weight378.48 g/mol
Exact Mass378.20
IUPAC Name(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)[NH+]2CC[NH+]([C@@H](C#N)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H24N4O2/c1-27-19-7-3-17(4-8-19)21(15-23)25-11-13-26(14-12-25)22(16-24)18-5-9-20(28-2)10-6-18/h3-10,21-22H,11-14H2,1-2H3/p+2/t21-,22-/m0/s1
InChIKeyLAWXUGNCFXSFTO-VXKWHMMOSA-P
XLogP0.32
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 6942926
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
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(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 6941822
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
2-(cyclopropylamino)-2-(4-methoxyphenyl)acetonitrile
CID 43151709
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
2-bromo-2-(6-methoxynaphthalen-2-yl)acetonitrile
CID 83085596
2-(N-hydroxy-4-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 11460297
2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
CID 67215235
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
(2R)-2-[bis(4-methoxyphenyl)methylamino]-2-phenylacetonitrile
CID 101059199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 6968452) is (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc([C@H](C#N)[NH+]2CC[NH+]([C@@H](C#N)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is LAWXUGNCFXSFTO-VXKWHMMOSA-P. The full InChI is InChI=1S/C22H24N4O2/c1-27-19-7-3-17(4-8-19)21(15-23)25-11-13-26(14-12-25)22(16-24)18-5-9-20(28-2)10-6-18/h3-10,21-22H,11-14H2,1-2H3/p+2/t21-,22-/m0/s1.
What are the key properties of (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile?
(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 378.48 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 6968452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).