(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone

C15H17NO — CID 170459136

IUPAC(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
SMILESC#Cc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C15H17NO/c1-3-13-5-4-6-14(11-13)15(17)16-9-7-12(2)8-10-16/h1,4-6,11-12H,7-10H2,2H3
InChIKeyWQZQAEQWJPEMRD-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.54
Rot. Bonds1

About (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone

(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 170459136) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
PubChem CID170459136
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
SMILESC#Cc1cccc(C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C15H17NO/c1-3-13-5-4-6-14(11-13)15(17)16-9-7-12(2)8-10-16/h1,4-6,11-12H,7-10H2,2H3
InChIKeyWQZQAEQWJPEMRD-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid
CID 134264337
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
(3-aminophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16778020
3-(4-methylpiperidine-1-carbonyl)benzenecarbothioamide
CID 24698917
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250
[3-(4-ethylpiperazine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 109052272
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone (CID 170459136) is (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone is C#Cc1cccc(C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is WQZQAEQWJPEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-3-13-5-4-6-14(11-13)15(17)16-9-7-12(2)8-10-16/h1,4-6,11-12H,7-10H2,2H3.
What are the key properties of (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone?
(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 227.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 170459136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).