(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid

C18H26N2O3 — CID 21021946

IUPAC(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid
SMILESCCC(O)CNC1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-2-17(21)13-19-15-9-11-20(12-10-15)16-6-3-14(4-7-16)5-8-18(22)23/h3-8,15,17,19,21H,2,9-13H2,1H3,(H,22,23)/b8-5+
InChIKeyPNJWSYZBGPXSEV-VMPITWQZSA-N
MW318.42 g/mol
LogP2.11
Rot. Bonds7

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

(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 21021946) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID21021946
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid
SMILESCCC(O)CNC1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C18H26N2O3/c1-2-17(21)13-19-15-9-11-20(12-10-15)16-6-3-14(4-7-16)5-8-18(22)23/h3-8,15,17,19,21H,2,9-13H2,1H3,(H,22,23)/b8-5+
InChIKeyPNJWSYZBGPXSEV-VMPITWQZSA-N
XLogP2.11
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid (CID 21021946) is (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid is CCC(O)CNC1CCN(c2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is PNJWSYZBGPXSEV-VMPITWQZSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-17(21)13-19-15-9-11-20(12-10-15)16-6-3-14(4-7-16)5-8-18(22)23/h3-8,15,17,19,21H,2,9-13H2,1H3,(H,22,23)/b8-5+.
What are the key properties of (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(2-hydroxybutylamino)piperidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21021946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).