4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile

C24H26N4O3 — CID 46471092

IUPAC4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H26N4O3/c1-30-23-15-21(17-26)8-9-22(23)31-14-2-3-24(29)28-12-10-27(11-13-28)18-20-6-4-19(16-25)5-7-20/h4-9,15H,2-3,10-14,18H2,1H3
InChIKeyLJYIYURYVXWYGD-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.94
Rot. Bonds8

About 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile

4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile (PubChem CID 46471092) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
PubChem CID46471092
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H26N4O3/c1-30-23-15-21(17-26)8-9-22(23)31-14-2-3-24(29)28-12-10-27(11-13-28)18-20-6-4-19(16-25)5-7-20/h4-9,15H,2-3,10-14,18H2,1H3
InChIKeyLJYIYURYVXWYGD-UHFFFAOYSA-N
XLogP2.94
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 55718497
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
3-methoxy-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 51173931
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
4-[[4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37278246
4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 31990851
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile (CID 46471092) is 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
The InChIKey is LJYIYURYVXWYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-23-15-21(17-26)8-9-22(23)31-14-2-3-24(29)28-12-10-27(11-13-28)18-20-6-4-19(16-25)5-7-20/h4-9,15H,2-3,10-14,18H2,1H3.
What are the key properties of 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile has a molecular weight of 418.50 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 46471092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).