1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one

C18H23NO — CID 158323866

IUPAC1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
SMILESC#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1
InChIInChI=1S/C18H23NO/c1-2-16-9-11-17(12-10-16)18(20)8-4-7-15-19-13-5-3-6-14-19/h1,9-12H,3-8,13-15H2
InChIKeyGPEBWXAJOAKAAL-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.51
Rot. Bonds6

About 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one

1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one (PubChem CID 158323866) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
PubChem CID158323866
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
SMILESC#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1
InChIInChI=1S/C18H23NO/c1-2-16-9-11-17(12-10-16)18(20)8-4-7-15-19-13-5-3-6-14-19/h1,9-12H,3-8,13-15H2
InChIKeyGPEBWXAJOAKAAL-UHFFFAOYSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
1-[4-(4-fluorophenoxy)phenyl]-6-piperidin-1-ylhexan-1-one;hydrochloride
CID 70071282
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
1-phenyl-5-(4-piperidin-1-ylpiperidin-1-yl)pentan-1-one
CID 69351372
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
3-amino-4-[2-[4-(5-piperidin-1-ylpentanoyl)phenyl]ethynyl]isoquinoline-6-carbonitrile
CID 161483715

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one?
The IUPAC name of 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one (CID 158323866) is 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one?
The canonical SMILES for 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one is C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one?
The InChIKey is GPEBWXAJOAKAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-2-16-9-11-17(12-10-16)18(20)8-4-7-15-19-13-5-3-6-14-19/h1,9-12H,3-8,13-15H2.
What are the key properties of 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one?
1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one has a molecular weight of 269.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 158323866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).