2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile

C16H23N3O — CID 60702946

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCOc1ccc(CN2CCN(C(C)(C)C#N)CC2)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,13-17)19-10-8-18(9-11-19)12-14-4-6-15(20-3)7-5-14/h4-7H,8-12H2,1-3H3
InChIKeyJBXYPIUJQDCVCC-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile

2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 60702946) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
PubChem CID60702946
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile
SMILESCOc1ccc(CN2CCN(C(C)(C)C#N)CC2)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,13-17)19-10-8-18(9-11-19)12-14-4-6-15(20-3)7-5-14/h4-7H,8-12H2,1-3H3
InChIKeyJBXYPIUJQDCVCC-UHFFFAOYSA-N
XLogP2.11
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130441
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 63340140
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17456022
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile (CID 60702946) is 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile is COc1ccc(CN2CCN(C(C)(C)C#N)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is JBXYPIUJQDCVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2,13-17)19-10-8-18(9-11-19)12-14-4-6-15(20-3)7-5-14/h4-7H,8-12H2,1-3H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile?
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 273.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 60702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).