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

C14H16N2O — CID 71239652

IUPAC(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESC#Cc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C14H16N2O/c1-3-12-5-4-6-13(11-12)14(17)16-9-7-15(2)8-10-16/h1,4-6,11H,7-10H2,2H3
InChIKeyQCTXFSBQYDYHDX-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.06
Rot. Bonds1

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

(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 71239652) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID71239652
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
SMILESC#Cc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C14H16N2O/c1-3-12-5-4-6-13(11-12)14(17)16-9-7-15(2)8-10-16/h1,4-6,11H,7-10H2,2H3
InChIKeyQCTXFSBQYDYHDX-UHFFFAOYSA-N
XLogP1.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-ethynylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 170459136
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
CID 174584749
CID 174584749
[1-(3-ethynylbenzoyl)piperidin-4-yl]carbamic acid
CID 134264337
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
3-ethynylbenzoic acid
CID 15897047
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
[3-(2-aminoethoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 28761599

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone (CID 71239652) is (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone is C#Cc1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QCTXFSBQYDYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-12-5-4-6-13(11-12)14(17)16-9-7-15(2)8-10-16/h1,4-6,11H,7-10H2,2H3.
What are the key properties of (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone?
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 228.30 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71239652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).