6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid

C20H25N3O4 — CID 68637846

IUPAC6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid
SMILESN#C/C(=C/c1ccc(O)cc1)C(=O)N1CCN(CCCCCC(=O)O)CC1
InChIInChI=1S/C20H25N3O4/c21-15-17(14-16-5-7-18(24)8-6-16)20(27)23-12-10-22(11-13-23)9-3-1-2-4-19(25)26/h5-8,14,24H,1-4,9-13H2,(H,25,26)/b17-14-
InChIKeyWRANVJRSLUMDLS-VKAVYKQESA-N
MW371.44 g/mol
LogP2.09
Rot. Bonds8

About 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid

6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid (PubChem CID 68637846) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid
PubChem CID68637846
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid
SMILESN#C/C(=C/c1ccc(O)cc1)C(=O)N1CCN(CCCCCC(=O)O)CC1
InChIInChI=1S/C20H25N3O4/c21-15-17(14-16-5-7-18(24)8-6-16)20(27)23-12-10-22(11-13-23)9-3-1-2-4-19(25)26/h5-8,14,24H,1-4,9-13H2,(H,25,26)/b17-14-
InChIKeyWRANVJRSLUMDLS-VKAVYKQESA-N
XLogP2.09
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5329267
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
6-(aziridin-1-yl)hexanoic acid
CID 141385441
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
6-[4-(2-cyanophenyl)piperazin-1-yl]hexanoic acid
CID 69145059

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid (CID 68637846) is 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid is N#C/C(=C/c1ccc(O)cc1)C(=O)N1CCN(CCCCCC(=O)O)CC1.
What is the InChIKey of 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid?
The InChIKey is WRANVJRSLUMDLS-VKAVYKQESA-N. The full InChI is InChI=1S/C20H25N3O4/c21-15-17(14-16-5-7-18(24)8-6-16)20(27)23-12-10-22(11-13-23)9-3-1-2-4-19(25)26/h5-8,14,24H,1-4,9-13H2,(H,25,26)/b17-14-.
What are the key properties of 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid?
6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 68637846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).