(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C23H30N4O — CID 59768389

IUPAC(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)(C)NCc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C23H30N4O/c1-23(2,3)25-18-20-9-7-19(8-10-20)11-12-22(28)27-16-14-26(15-17-27)21-6-4-5-13-24-21/h4-13,25H,14-18H2,1-3H3/b12-11+
InChIKeyJFDBCYMIRCJDRG-VAWYXSNFSA-N
MW378.52 g/mol
LogP3.33
Rot. Bonds5

About (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 59768389) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID59768389
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)(C)NCc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C23H30N4O/c1-23(2,3)25-18-20-9-7-19(8-10-20)11-12-22(28)27-16-14-26(15-17-27)21-6-4-5-13-24-21/h4-13,25H,14-18H2,1-3H3/b12-11+
InChIKeyJFDBCYMIRCJDRG-VAWYXSNFSA-N
XLogP3.33
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
N-(furan-2-ylmethyl)-4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]benzenesulfonamide
CID 17459740
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
2-[(4-methylphenyl)methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108997062
2-(ethylamino)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 62832845
(E)-3-(4-propan-2-ylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]prop-2-en-1-one
CID 68782006
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
N-tert-butyl-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108506944
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 59768389) is (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is CC(C)(C)NCc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JFDBCYMIRCJDRG-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H30N4O/c1-23(2,3)25-18-20-9-7-19(8-10-20)11-12-22(28)27-16-14-26(15-17-27)21-6-4-5-13-24-21/h4-13,25H,14-18H2,1-3H3/b12-11+.
What are the key properties of (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(tert-butylamino)methyl]phenyl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 59768389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).