4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile

C24H26N2O4 — CID 55713245

IUPAC4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H26N2O4/c1-29-22-16-18(17-25)9-10-21(22)30-15-5-8-23(27)26-13-11-20(12-14-26)24(28)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20H,5,8,11-15H2,1H3
InChIKeyIOZJGXAFQCFSNO-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile

4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile (PubChem CID 55713245) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
PubChem CID55713245
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H26N2O4/c1-29-22-16-18(17-25)9-10-21(22)30-15-5-8-23(27)26-13-11-20(12-14-26)24(28)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20H,5,8,11-15H2,1H3
InChIKeyIOZJGXAFQCFSNO-UHFFFAOYSA-N
XLogP3.85
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779180
4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 55718497
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide
CID 55719954
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile
CID 47914800
3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
CID 55719300
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile
CID 55718459
1-[2-(4-cyano-2-methoxyphenoxy)acetyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808382
2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile (CID 55713245) is 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile?
The InChIKey is IOZJGXAFQCFSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-22-16-18(17-25)9-10-21(22)30-15-5-8-23(27)26-13-11-20(12-14-26)24(28)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,20H,5,8,11-15H2,1H3.
What are the key properties of 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile?
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile has a molecular weight of 406.48 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 55713245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).