5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one

C21H22N2O2 — CID 12926013

IUPAC5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one
SMILESO=C1c2cc(N3CCN(Cc4ccccc4)CC3)ccc2OC12CC2
InChIInChI=1S/C21H22N2O2/c24-20-18-14-17(6-7-19(18)25-21(20)8-9-21)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyRTYOWSPRFHEONH-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.12
Rot. Bonds3

About 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one

5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one (PubChem CID 12926013) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one
PubChem CID12926013
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one
SMILESO=C1c2cc(N3CCN(Cc4ccccc4)CC3)ccc2OC12CC2
InChIInChI=1S/C21H22N2O2/c24-20-18-14-17(6-7-19(18)25-21(20)8-9-21)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
InChIKeyRTYOWSPRFHEONH-UHFFFAOYSA-N
XLogP3.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
1-benzyl-4-(9H-fluoren-2-yl)piperazine
CID 1201700
1'-benzyl-6-(4-tert-butylpiperazin-1-yl)-4-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 138594349
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(4-benzylpiperazin-1-yl)-N,N-dimethylaniline
CID 110454866
4-(4-benzylpiperazin-1-yl)-2-fluorophenol
CID 46737218
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630
(E)-3-[4-(4-benzylpiperazin-1-yl)-2-bromophenyl]prop-2-enamide
CID 170878040
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1'-benzylspiro[3H-indene-2,4'-piperidine]-1-one
CID 10613541
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one (CID 12926013) is 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one is O=C1c2cc(N3CCN(Cc4ccccc4)CC3)ccc2OC12CC2.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one?
The InChIKey is RTYOWSPRFHEONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20-18-14-17(6-7-19(18)25-21(20)8-9-21)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one?
5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one has a molecular weight of 334.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)spiro[1-benzofuran-2,1'-cyclopropane]-3-one is sourced from PubChem (CID 12926013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).