(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile

C24H28N4O4 — CID 28503663

IUPAC(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C24H28N4O4/c1-29-21-7-5-17(13-23(21)31-3)19(15-25)27-9-11-28(12-10-27)20(16-26)18-6-8-22(30-2)24(14-18)32-4/h5-8,13-14,19-20H,9-12H2,1-4H3/t19-,20-/m0/s1
InChIKeyRWASTFIQFCMNMU-PMACEKPBSA-N
MW436.51 g/mol
LogP3.17
Rot. Bonds8

About (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile

(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile (PubChem CID 28503663) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
PubChem CID28503663
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIInChI=1S/C24H28N4O4/c1-29-21-7-5-17(13-23(21)31-3)19(15-25)27-9-11-28(12-10-27)20(16-26)18-6-8-22(30-2)24(14-18)32-4/h5-8,13-14,19-20H,9-12H2,1-4H3/t19-,20-/m0/s1
InChIKeyRWASTFIQFCMNMU-PMACEKPBSA-N
XLogP3.17
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile with MolForge

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Related Compounds

2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(3,4-dimethoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetonitrile
CID 84756670
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-(4-ethylpiperazin-1-yl)-2-(4-methoxy-3-propan-2-yloxyphenyl)acetonitrile
CID 112540127
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
2-(3-hydroxy-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 65419662
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
(2S)-2-(3,4-dimethoxyphenyl)-2-(3,5,5-trimethyl-4H-pyrazol-1-yl)acetonitrile
CID 723236

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile (CID 28503663) is (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile is COc1ccc([C@H](C#N)N2CCN([C@@H](C#N)c3ccc(OC)c(OC)c3)CC2)cc1OC.
What is the InChIKey of (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is RWASTFIQFCMNMU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-29-21-7-5-17(13-23(21)31-3)19(15-25)27-9-11-28(12-10-27)20(16-26)18-6-8-22(30-2)24(14-18)32-4/h5-8,13-14,19-20H,9-12H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile?
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 436.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 28503663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).