3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile

C16H21N3O — CID 171298531

IUPAC3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c([C@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H21N3O/c17-11-12-4-5-15(20)14(10-12)16(13-2-1-3-13)19-8-6-18-7-9-19/h4-5,10,13,16,18,20H,1-3,6-9H2/t16-/m0/s1
InChIKeyMZBOMFMXKWVAND-INIZCTEOSA-N
MW271.36 g/mol
LogP2.01
Rot. Bonds3

About 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile

3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile (PubChem CID 171298531) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
PubChem CID171298531
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)c([C@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H21N3O/c17-11-12-4-5-15(20)14(10-12)16(13-2-1-3-13)19-8-6-18-7-9-19/h4-5,10,13,16,18,20H,1-3,6-9H2/t16-/m0/s1
InChIKeyMZBOMFMXKWVAND-INIZCTEOSA-N
XLogP2.01
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171272117
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzonitrile
CID 171285149
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluoro-2-hydroxybenzonitrile
CID 171299770
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile (CID 171298531) is 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile is N#Cc1ccc(O)c([C@H](C2CCC2)N2CCNCC2)c1.
What is the InChIKey of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile?
The InChIKey is MZBOMFMXKWVAND-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O/c17-11-12-4-5-15(20)14(10-12)16(13-2-1-3-13)19-8-6-18-7-9-19/h4-5,10,13,16,18,20H,1-3,6-9H2/t16-/m0/s1.
What are the key properties of 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile?
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile has a molecular weight of 271.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 171298531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).