1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine

C21H26N2O — CID 171279707

IUPAC1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
SMILESc1ccc(Oc2ccc([C@H](C3CCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C21H26N2O/c1-2-7-19(8-3-1)24-20-11-9-18(10-12-20)21(17-5-4-6-17)23-15-13-22-14-16-23/h1-3,7-12,17,21-22H,4-6,13-16H2/t21-/m0/s1
InChIKeyQUBHCAVSCKEHJA-NRFANRHFSA-N
MW322.45 g/mol
LogP4.23
Rot. Bonds5

About 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine

1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine (PubChem CID 171279707) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
PubChem CID171279707
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
SMILESc1ccc(Oc2ccc([C@H](C3CCC3)N3CCNCC3)cc2)cc1
InChIInChI=1S/C21H26N2O/c1-2-7-19(8-3-1)24-20-11-9-18(10-12-20)21(17-5-4-6-17)23-15-13-22-14-16-23/h1-3,7-12,17,21-22H,4-6,13-16H2/t21-/m0/s1
InChIKeyQUBHCAVSCKEHJA-NRFANRHFSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-oxan-4-yl-(4-phenoxyphenyl)methyl]piperazine
CID 171279715
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[cyclobutyl-(4-methoxyphenyl)methyl]piperazine
CID 82301889
1-[(R)-cyclobutyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171176375
1-[(R)-cyclopentyl-(4-methoxyphenyl)methyl]piperazine
CID 95477353
1-[(S)-cyclobutyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171180074
1-[(R)-cyclobutyl-(4-ethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287093
4-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171285182
1-[(R)-cyclohexyl-[4-(difluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290876
1-[(R)-oxan-4-yl-(3-phenoxyphenyl)methyl]piperazine
CID 171286975
1-[(R)-cyclopropyl-[4-(difluoromethoxy)phenyl]methyl]piperazine
CID 171290872
1-[(R)-cyclopentyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine;hydrochloride
CID 171170921

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine (CID 171279707) is 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine is c1ccc(Oc2ccc([C@H](C3CCC3)N3CCNCC3)cc2)cc1.
What is the InChIKey of 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine?
The InChIKey is QUBHCAVSCKEHJA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-7-19(8-3-1)24-20-11-9-18(10-12-20)21(17-5-4-6-17)23-15-13-22-14-16-23/h1-3,7-12,17,21-22H,4-6,13-16H2/t21-/m0/s1.
What are the key properties of 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine?
1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine has a molecular weight of 322.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine is sourced from PubChem (CID 171279707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).