[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone

C17H22N2O2 — CID 81460197

IUPAC[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C)CC2)cc1C#CCCO
InChIInChI=1S/C17H22N2O2/c1-14-6-7-16(13-15(14)5-3-4-12-20)17(21)19-10-8-18(2)9-11-19/h6-7,13,20H,4,8-12H2,1-2H3
InChIKeyDOMUCEOBDMMOET-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.12
Rot. Bonds2

About [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone

[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 81460197) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID81460197
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C)CC2)cc1C#CCCO
InChIInChI=1S/C17H22N2O2/c1-14-6-7-16(13-15(14)5-3-4-12-20)17(21)19-10-8-18(2)9-11-19/h6-7,13,20H,4,8-12H2,1-2H3
InChIKeyDOMUCEOBDMMOET-UHFFFAOYSA-N
XLogP1.12
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81459777
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 81476762
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methylbenzamide
CID 81476925
(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
CID 154827556
[3-methyl-4-(methylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 55163246
[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968877

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 81460197) is [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(C)CC2)cc1C#CCCO.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DOMUCEOBDMMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-14-6-7-16(13-15(14)5-3-4-12-20)17(21)19-10-8-18(2)9-11-19/h6-7,13,20H,4,8-12H2,1-2H3.
What are the key properties of [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 81460197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).