3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C20H31N3O3 — CID 54856511

IUPAC3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cc(CN2CCN(CCC#N)CC2)cc(OC)c1OCC(C)C
InChIInChI=1S/C20H31N3O3/c1-16(2)15-26-20-18(24-3)12-17(13-19(20)25-4)14-23-10-8-22(9-11-23)7-5-6-21/h12-13,16H,5,7-11,14-15H2,1-4H3
InChIKeyUBFCMVCCNVXCAC-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.77
Rot. Bonds9

About 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856511) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856511
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cc(CN2CCN(CCC#N)CC2)cc(OC)c1OCC(C)C
InChIInChI=1S/C20H31N3O3/c1-16(2)15-26-20-18(24-3)12-17(13-19(20)25-4)14-23-10-8-22(9-11-23)7-5-6-21/h12-13,16H,5,7-11,14-15H2,1-4H3
InChIKeyUBFCMVCCNVXCAC-UHFFFAOYSA-N
XLogP2.77
TPSA57.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856408
1-propan-2-yl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 828691
3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54856520
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 42923888
3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856517
(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 32528221
2-phenyl-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 75385989
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856511) is 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is COc1cc(CN2CCN(CCC#N)CC2)cc(OC)c1OCC(C)C.
What is the InChIKey of 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is UBFCMVCCNVXCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16(2)15-26-20-18(24-3)12-17(13-19(20)25-4)14-23-10-8-22(9-11-23)7-5-6-21/h12-13,16H,5,7-11,14-15H2,1-4H3.
What are the key properties of 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 361.49 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).