3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile

C16H21N3O2 — CID 171299088

IUPAC3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc([C@H](C2CC2)N2CCNCC2)c1O
InChIInChI=1S/C16H21N3O2/c1-21-14-9-11(10-17)8-13(16(14)20)15(12-2-3-12)19-6-4-18-5-7-19/h8-9,12,15,18,20H,2-7H2,1H3/t15-/m0/s1
InChIKeyOEOWZEVFZGLTAI-HNNXBMFYSA-N
MW287.36 g/mol
LogP1.63
Rot. Bonds4

About 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile

3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile (PubChem CID 171299088) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
PubChem CID171299088
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc([C@H](C2CC2)N2CCNCC2)c1O
InChIInChI=1S/C16H21N3O2/c1-21-14-9-11(10-17)8-13(16(14)20)15(12-2-3-12)19-6-4-18-5-7-19/h8-9,12,15,18,20H,2-7H2,1H3/t15-/m0/s1
InChIKeyOEOWZEVFZGLTAI-HNNXBMFYSA-N
XLogP1.63
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
3-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-hydroxy-5-methoxybenzonitrile;dihydrochloride
CID 171299109
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171302213
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
1-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
2,3-dibromo-4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171296305
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
2,3-dibromo-4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxyphenol
CID 171283687
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298531

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile (CID 171299088) is 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc([C@H](C2CC2)N2CCNCC2)c1O.
What is the InChIKey of 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is OEOWZEVFZGLTAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-14-9-11(10-17)8-13(16(14)20)15(12-2-3-12)19-6-4-18-5-7-19/h8-9,12,15,18,20H,2-7H2,1H3/t15-/m0/s1.
What are the key properties of 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile?
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 287.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 171299088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).