2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile

C26H32N4O2 — CID 59250207

IUPAC2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile
SMILESN#Cc1cc(OCCCN2CCCCC2)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2/c27-21-23-20-24(32-19-7-14-28-12-5-2-6-13-28)10-11-25(23)29-15-17-30(18-16-29)26(31)22-8-3-1-4-9-22/h1,3-4,8-11,20H,2,5-7,12-19H2
InChIKeyTYPQGQIJQXESNO-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.78
Rot. Bonds7

About 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile

2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile (PubChem CID 59250207) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile
PubChem CID59250207
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile
SMILESN#Cc1cc(OCCCN2CCCCC2)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2/c27-21-23-20-24(32-19-7-14-28-12-5-2-6-13-28)10-11-25(23)29-15-17-30(18-16-29)26(31)22-8-3-1-4-9-22/h1,3-4,8-11,20H,2,5-7,12-19H2
InChIKeyTYPQGQIJQXESNO-UHFFFAOYSA-N
XLogP3.78
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-phenylmethanone
CID 59250200
4-[4-[4-(3-piperidin-1-ylpropoxy)-2-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzonitrile
CID 59250212
6-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 10025889
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
phenyl-[4-(3-quinolin-6-yloxypropyl)piperazin-1-yl]methanone
CID 45272100
[4-(3-piperidin-1-ylpropoxy)phenyl]-[4-(quinoxaline-2-carbonyl)piperazin-1-yl]methanone
CID 10005692
phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772543
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile (CID 59250207) is 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile is N#Cc1cc(OCCCN2CCCCC2)ccc1N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile?
The InChIKey is TYPQGQIJQXESNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c27-21-23-20-24(32-19-7-14-28-12-5-2-6-13-28)10-11-25(23)29-15-17-30(18-16-29)26(31)22-8-3-1-4-9-22/h1,3-4,8-11,20H,2,5-7,12-19H2.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile?
2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile has a molecular weight of 432.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-5-(3-piperidin-1-ylpropoxy)benzonitrile is sourced from PubChem (CID 59250207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).