4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile

C23H23Cl2N3O4 — CID 55718497

IUPAC4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H23Cl2N3O4/c1-31-21-11-16(15-26)4-5-20(21)32-10-2-3-22(29)27-6-8-28(9-7-27)23(30)17-12-18(24)14-19(25)13-17/h4-5,11-14H,2-3,6-10H2,1H3
InChIKeyWARGWBMHBYXRGG-UHFFFAOYSA-N
MW476.36 g/mol
LogP4.02
Rot. Bonds7

About 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile

4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile (PubChem CID 55718497) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
PubChem CID55718497
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC Name4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C23H23Cl2N3O4/c1-31-21-11-16(15-26)4-5-20(21)32-10-2-3-22(29)27-6-8-28(9-7-27)23(30)17-12-18(24)14-19(25)13-17/h4-5,11-14H,2-3,6-10H2,1H3
InChIKeyWARGWBMHBYXRGG-UHFFFAOYSA-N
XLogP4.02
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
3-methoxy-4-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butoxy]benzonitrile
CID 55719300
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
4-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 2548087
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
3-methoxy-4-[4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutoxy]benzonitrile
CID 55718459
3-methoxy-4-[4-(2-methyl-6-phenylmorpholin-4-yl)-4-oxobutoxy]benzonitrile
CID 47914800
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-(3-fluorophenoxy)butan-1-one
CID 55939281
1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779180
N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide
CID 55719954

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile (CID 55718497) is 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCCCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
The InChIKey is WARGWBMHBYXRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-31-21-11-16(15-26)4-5-20(21)32-10-2-3-22(29)27-6-8-28(9-7-27)23(30)17-12-18(24)14-19(25)13-17/h4-5,11-14H,2-3,6-10H2,1H3.
What are the key properties of 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile?
4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile has a molecular weight of 476.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 55718497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).