1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one

C13H23N3O — CID 123784870

IUPAC1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one
SMILESC=C(/C=N/CCC)C(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C13H23N3O/c1-5-6-14-7-10(2)13(17)16-8-11(3)15-12(4)9-16/h7,11-12,15H,2,5-6,8-9H2,1,3-4H3/b14-7+
InChIKeyPXBNAGRGEWAILF-VGOFMYFVSA-N
MW237.35 g/mol
LogP1.23
Rot. Bonds4

About 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one

1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one (PubChem CID 123784870) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one
PubChem CID123784870
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one
SMILESC=C(/C=N/CCC)C(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C13H23N3O/c1-5-6-14-7-10(2)13(17)16-8-11(3)15-12(4)9-16/h7,11-12,15H,2,5-6,8-9H2,1,3-4H3/b14-7+
InChIKeyPXBNAGRGEWAILF-VGOFMYFVSA-N
XLogP1.23
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]prop-2-enamide
CID 18464090
N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylprop-2-enamide
CID 18464093
2-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]prop-2-enamide
CID 18464102
2-methyl-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 18464111
2-methyl-N-[2-(1-methylpiperazin-2-yl)ethyl]prop-2-enamide
CID 69786209
2-Methyl-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 69908355
Ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197758
1-(3,5-Dimethylpiperazin-1-yl)-2-methylprop-2-en-1-one
CID 156188404
2-Methanimidoyl-1-piperazin-1-ylprop-2-en-1-one
CID 169673243
4-[2-(Prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197759
1-[(2R)-2-ethylpiperazin-1-yl]-2-methylprop-2-en-1-one
CID 145513337

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one (CID 123784870) is 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one is C=C(/C=N/CCC)C(=O)N1CC(C)NC(C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one?
The InChIKey is PXBNAGRGEWAILF-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-6-14-7-10(2)13(17)16-8-11(3)15-12(4)9-16/h7,11-12,15H,2,5-6,8-9H2,1,3-4H3/b14-7+.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one?
1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one has a molecular weight of 237.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one is sourced from PubChem (CID 123784870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).