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

C17H24N2O2 — CID 76948954

IUPAC3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC(C)N1CCN(c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-3-14(2)18-10-12-19(13-11-18)16-7-4-15(5-8-16)6-9-17(20)21/h4-9,14H,3,10-13H2,1-2H3,(H,20,21)
InChIKeyCSUYKEHMYCZFCW-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.70
Rot. Bonds5

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

3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76948954) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76948954
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC(C)N1CCN(c2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-3-14(2)18-10-12-19(13-11-18)16-7-4-15(5-8-16)6-9-17(20)21/h4-9,14H,3,10-13H2,1-2H3,(H,20,21)
InChIKeyCSUYKEHMYCZFCW-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.70
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

(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
(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
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid
CID 21021946
(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768
2-[4-(4-bromophenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 143404087
4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
CID 66975271
potassium;hydride;(E)-3-[4-[(E)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
CID 173041796
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 57442577
1-butan-2-yl-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 20519338
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 76867651

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid (CID 76948954) is 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid is CCC(C)N1CCN(c2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is CSUYKEHMYCZFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-14(2)18-10-12-19(13-11-18)16-7-4-15(5-8-16)6-9-17(20)21/h4-9,14H,3,10-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 288.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).