(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone

C15H17NO — CID 154827556

IUPAC(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
SMILESC#Cc1cc(C(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C15H17NO/c1-3-13-11-14(8-7-12(13)2)15(17)16-9-5-4-6-10-16/h1,7-8,11H,4-6,9-10H2,2H3
InChIKeyGREKLKXQVWDIJC-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.60
Rot. Bonds1

About (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone

(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone (PubChem CID 154827556) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
PubChem CID154827556
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
SMILESC#Cc1cc(C(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C15H17NO/c1-3-13-11-14(8-7-12(13)2)15(17)16-9-5-4-6-10-16/h1,7-8,11H,4-6,9-10H2,2H3
InChIKeyGREKLKXQVWDIJC-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-piperidin-1-ylmethanone
CID 7686257
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
(4-ethynyl-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 87085173
azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
CID 126484493
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187

Frequently Asked Questions

What is the IUPAC name of (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone?
The IUPAC name of (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone (CID 154827556) is (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone is C#Cc1cc(C(=O)N2CCCCC2)ccc1C.
What is the InChIKey of (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone?
The InChIKey is GREKLKXQVWDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-3-13-11-14(8-7-12(13)2)15(17)16-9-5-4-6-10-16/h1,7-8,11H,4-6,9-10H2,2H3.
What are the key properties of (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone?
(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone has a molecular weight of 227.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 154827556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).