4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide

C21H22N4O3 — CID 70763038

IUPAC4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide
SMILESN#Cc1ccc(N2CCN(CCCOc3ccc(C(N)=O)cc3)CC2=O)cc1
InChIInChI=1S/C21H22N4O3/c22-14-16-2-6-18(7-3-16)25-12-11-24(15-20(25)26)10-1-13-28-19-8-4-17(5-9-19)21(23)27/h2-9H,1,10-13,15H2,(H2,23,27)
InChIKeyXSOSBSJSVNTJBH-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.77
Rot. Bonds7

About 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide

4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide (PubChem CID 70763038) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide.

Molecular Properties

Compound Name4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide
PubChem CID70763038
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide
SMILESN#Cc1ccc(N2CCN(CCCOc3ccc(C(N)=O)cc3)CC2=O)cc1
InChIInChI=1S/C21H22N4O3/c22-14-16-2-6-18(7-3-16)25-12-11-24(15-20(25)26)10-1-13-28-19-8-4-17(5-9-19)21(23)27/h2-9H,1,10-13,15H2,(H2,23,27)
InChIKeyXSOSBSJSVNTJBH-UHFFFAOYSA-N
XLogP1.77
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
2-[3-[4-(4-cyanophenyl)-3-oxopiperazine-1-carbonyl]phenoxy]acetamide
CID 70786885
4-[4-[5-(4-cyanophenoxy)pentyl]piperazin-1-yl]benzonitrile
CID 67131816
4-[3-[(9aR)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]propoxy]benzamide
CID 124750090
4-[4-[3-(4-cyanophenoxy)propyl]piperazin-1-yl]benzenesulfonamide
CID 78896382
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 59840184
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide?
The IUPAC name of 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide (CID 70763038) is 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide.
What is the SMILES notation for 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide?
The canonical SMILES for 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide is N#Cc1ccc(N2CCN(CCCOc3ccc(C(N)=O)cc3)CC2=O)cc1.
What is the InChIKey of 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide?
The InChIKey is XSOSBSJSVNTJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-14-16-2-6-18(7-3-16)25-12-11-24(15-20(25)26)10-1-13-28-19-8-4-17(5-9-19)21(23)27/h2-9H,1,10-13,15H2,(H2,23,27).
What are the key properties of 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide?
4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide has a molecular weight of 378.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]propoxy]benzamide is sourced from PubChem (CID 70763038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).