3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

C26H34N4O2 — CID 68745866

IUPAC3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCN(C)CC(=O)N1CCN(c2cccc(C=CC(=O)c3cccc(CN(C)C)c3)c2)CC1
InChIInChI=1S/C26H34N4O2/c1-27(2)19-22-8-5-9-23(17-22)25(31)12-11-21-7-6-10-24(18-21)29-13-15-30(16-14-29)26(32)20-28(3)4/h5-12,17-18H,13-16,19-20H2,1-4H3
InChIKeyFGICUJOLTSHPOR-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.85
Rot. Bonds8

About 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 68745866) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
PubChem CID68745866
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCN(C)CC(=O)N1CCN(c2cccc(C=CC(=O)c3cccc(CN(C)C)c3)c2)CC1
InChIInChI=1S/C26H34N4O2/c1-27(2)19-22-8-5-9-23(17-22)25(31)12-11-21-7-6-10-24(18-21)29-13-15-30(16-14-29)26(32)20-28(3)4/h5-12,17-18H,13-16,19-20H2,1-4H3
InChIKeyFGICUJOLTSHPOR-UHFFFAOYSA-N
XLogP2.85
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
CID 10478937
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)acetamide
CID 113164005
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[4-[(dimethylamino)methyl]phenyl]butane-1,4-dione
CID 121448930
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]phenyl]prop-2-enamide
CID 25206524
2-(N-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41335038
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
N-[(2-methylphenyl)methyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113161416
1-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 59568051
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113163244

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (CID 68745866) is 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is CN(C)CC(=O)N1CCN(c2cccc(C=CC(=O)c3cccc(CN(C)C)c3)c2)CC1.
What is the InChIKey of 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The InChIKey is FGICUJOLTSHPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-27(2)19-22-8-5-9-23(17-22)25(31)12-11-21-7-6-10-24(18-21)29-13-15-30(16-14-29)26(32)20-28(3)4/h5-12,17-18H,13-16,19-20H2,1-4H3.
What are the key properties of 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 434.58 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).