4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile

C24H27N3O3 — CID 17463724

IUPAC4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESC/C=C/c1ccc(OCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H27N3O3/c1-3-4-19-9-10-22(23(15-19)29-2)30-18-24(28)27-13-11-26(12-14-27)17-21-7-5-20(16-25)6-8-21/h3-10,15H,11-14,17-18H2,1-2H3/b4-3+
InChIKeyGWINRHPIXXWYHQ-ONEGZZNKSA-N
MW405.50 g/mol
LogP3.32
Rot. Bonds7

About 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile

4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 17463724) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID17463724
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESC/C=C/c1ccc(OCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1
InChIInChI=1S/C24H27N3O3/c1-3-4-19-9-10-22(23(15-19)29-2)30-18-24(28)27-13-11-26(12-14-27)17-21-7-5-20(16-25)6-8-21/h3-10,15H,11-14,17-18H2,1-2H3/b4-3+
InChIKeyGWINRHPIXXWYHQ-ONEGZZNKSA-N
XLogP3.32
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278246
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]benzonitrile
CID 26054579
2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 97430729
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
4-[[4-[2-(2-bromo-4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 18111009
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzoic acid
CID 22265114

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile (CID 17463724) is 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile is C/C=C/c1ccc(OCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is GWINRHPIXXWYHQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-3-4-19-9-10-22(23(15-19)29-2)30-18-24(28)27-13-11-26(12-14-27)17-21-7-5-20(16-25)6-8-21/h3-10,15H,11-14,17-18H2,1-2H3/b4-3+.
What are the key properties of 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 405.50 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 17463724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).