1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one

C12H23N3O — CID 174260839

IUPAC1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CC)C(CN(C)C)C1
InChIInChI=1S/C12H23N3O/c1-5-12(16)15-8-7-14(6-2)11(10-15)9-13(3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyJZSPOCIHWCSTPY-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.27
Rot. Bonds4

About 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one

1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 174260839) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID174260839
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CC)C(CN(C)C)C1
InChIInChI=1S/C12H23N3O/c1-5-12(16)15-8-7-14(6-2)11(10-15)9-13(3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyJZSPOCIHWCSTPY-UHFFFAOYSA-N
XLogP0.27
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
1-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-[3-[ethyl(methyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 155030706
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
1-[3-[[butan-2-yl(methyl)amino]methyl]azetidin-1-yl]prop-2-en-1-one
CID 170360550
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 79312453
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
ethane;N-(1-prop-2-enoylpyrrolidin-3-yl)propanamide
CID 176702681
1-(3-ethylazepan-1-yl)prop-2-en-1-one
CID 130328432

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one (CID 174260839) is 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CC)C(CN(C)C)C1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JZSPOCIHWCSTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-5-12(16)15-8-7-14(6-2)11(10-15)9-13(3)4/h5,11H,1,6-10H2,2-4H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one?
1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 225.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174260839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).