(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate

C15H18N2O3 — CID 28760356

IUPAC(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate
SMILESC[NH+]1CCN(C(=O)c2ccc(/C=C/C(=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O3/c1-16-8-10-17(11-9-16)15(20)13-5-2-12(3-6-13)4-7-14(18)19/h2-7H,8-11H2,1H3,(H,18,19)/b7-4+
InChIKeyGYVFQASQEDLMPV-QPJJXVBHSA-N
MW274.32 g/mol
LogP-1.58
Rot. Bonds3

About (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate

(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate (PubChem CID 28760356) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate
PubChem CID28760356
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate
SMILESC[NH+]1CCN(C(=O)c2ccc(/C=C/C(=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O3/c1-16-8-10-17(11-9-16)15(20)13-5-2-12(3-6-13)4-7-14(18)19/h2-7H,8-11H2,1H3,(H,18,19)/b7-4+
InChIKeyGYVFQASQEDLMPV-QPJJXVBHSA-N
XLogP-1.58
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
N-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methanesulfonamide
CID 7029961
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
(3,5-dimethylphenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7242278
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
1-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7446641
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid
CID 146092031
(E)-3-[4-(dihydroxyamino)phenyl]prop-2-enoate
CID 22299135
4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641566
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate (CID 28760356) is (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate is C[NH+]1CCN(C(=O)c2ccc(/C=C/C(=O)[O-])cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate?
The InChIKey is GYVFQASQEDLMPV-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-16-8-10-17(11-9-16)15(20)13-5-2-12(3-6-13)4-7-14(18)19/h2-7H,8-11H2,1H3,(H,18,19)/b7-4+.
What are the key properties of (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate?
(E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of -1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 28760356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).