2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile

C22H27N3O3 — CID 75385989

IUPAC2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc(CN2CCN(C(C#N)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O3/c1-26-20-13-17(14-21(27-2)22(20)28-3)16-24-9-11-25(12-10-24)19(15-23)18-7-5-4-6-8-18/h4-8,13-14,19H,9-12,16H2,1-3H3
InChIKeyYNEUFYASRWTCOY-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.09
Rot. Bonds7

About 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile

2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile (PubChem CID 75385989) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
PubChem CID75385989
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc(CN2CCN(C(C#N)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O3/c1-26-20-13-17(14-21(27-2)22(20)28-3)16-24-9-11-25(12-10-24)19(15-23)18-7-5-4-6-8-18/h4-8,13-14,19H,9-12,16H2,1-3H3
InChIKeyYNEUFYASRWTCOY-UHFFFAOYSA-N
XLogP3.09
TPSA57.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2,3-dimethoxy-5-[(4-phenylpiperazin-1-yl)methyl]aniline
CID 82183738
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
1-[(2-chlorophenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476486
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
(2S)-2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 97001731
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
N-benzyl-N'-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109413856
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile (CID 75385989) is 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile is COc1cc(CN2CCN(C(C#N)c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is YNEUFYASRWTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-26-20-13-17(14-21(27-2)22(20)28-3)16-24-9-11-25(12-10-24)19(15-23)18-7-5-4-6-8-18/h4-8,13-14,19H,9-12,16H2,1-3H3.
What are the key properties of 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile?
2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 381.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 75385989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).