(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid

C16H22N2O2 — CID 43585529

IUPAC(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(C)N1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-13(2)17-9-11-18(12-10-17)15-6-3-14(4-7-15)5-8-16(19)20/h3-8,13H,9-12H2,1-2H3,(H,19,20)/b8-5+
InChIKeyCFZBJOGEPAJEIB-VMPITWQZSA-N
MW274.36 g/mol
LogP2.31
Rot. Bonds4

About (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 43585529) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID43585529
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC(C)N1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-13(2)17-9-11-18(12-10-17)15-6-3-14(4-7-15)5-8-16(19)20/h3-8,13H,9-12H2,1-2H3,(H,19,20)/b8-5+
InChIKeyCFZBJOGEPAJEIB-VMPITWQZSA-N
XLogP2.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76948954
(E)-3-[4-(4-propan-2-ylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 103499693
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117466052
[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methylideneamino]urea
CID 168533510
potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 173041796
(E)-3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 115342949
(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
CID 58486200
(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid
CID 21021946

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid (CID 43585529) is (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid is CC(C)N1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is CFZBJOGEPAJEIB-VMPITWQZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13(2)17-9-11-18(12-10-17)15-6-3-14(4-7-15)5-8-16(19)20/h3-8,13H,9-12H2,1-2H3,(H,19,20)/b8-5+.
What are the key properties of (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43585529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).