1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one

C18H24N2O2 — CID 166403437

IUPAC1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCN(Cc2ccccc2OCC)CC1C
InChIInChI=1S/C18H24N2O2/c1-4-8-18(21)20-12-11-19(13-15(20)3)14-16-9-6-7-10-17(16)22-5-2/h6-7,9-10,15H,5,11-14H2,1-3H3
InChIKeyAKAMBUSSPJDTGB-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.14
Rot. Bonds4

About 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one

1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one (PubChem CID 166403437) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one
PubChem CID166403437
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCN(Cc2ccccc2OCC)CC1C
InChIInChI=1S/C18H24N2O2/c1-4-8-18(21)20-12-11-19(13-15(20)3)14-16-9-6-7-10-17(16)22-5-2/h6-7,9-10,15H,5,11-14H2,1-3H3
InChIKeyAKAMBUSSPJDTGB-UHFFFAOYSA-N
XLogP2.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
(6R)-1-[(2-ethoxyphenyl)methyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124991058
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003
[1-[(2-ethoxyphenyl)methyl]-4-methylpiperidin-3-yl]methanamine
CID 114959752
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110426711
N-[1-[(2-ethoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
CID 156602331
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328320
2-(2-ethoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 134503396

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one (CID 166403437) is 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCN(Cc2ccccc2OCC)CC1C.
What is the InChIKey of 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one?
The InChIKey is AKAMBUSSPJDTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-8-18(21)20-12-11-19(13-15(20)3)14-16-9-6-7-10-17(16)22-5-2/h6-7,9-10,15H,5,11-14H2,1-3H3.
What are the key properties of 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one?
1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one has a molecular weight of 300.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethoxyphenyl)methyl]-2-methylpiperazin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 166403437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).