3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one

C23H28FN3O2 — CID 70953639

IUPAC3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1OCc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C23H28FN3O2/c1-25(2)16-21(27-13-11-26(3)12-14-27)23(28)20-10-9-19(24)15-22(20)29-17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyBKGDCFMFCVVNEC-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.24
Rot. Bonds7

About 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one

3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 70953639) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID70953639
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1OCc1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C23H28FN3O2/c1-25(2)16-21(27-13-11-26(3)12-14-27)23(28)20-10-9-19(24)15-22(20)29-17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyBKGDCFMFCVVNEC-UHFFFAOYSA-N
XLogP3.24
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 70953639) is 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN(C)C=C(C(=O)c1ccc(F)cc1OCc1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is BKGDCFMFCVVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-25(2)16-21(27-13-11-26(3)12-14-27)23(28)20-10-9-19(24)15-22(20)29-17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one?
3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 397.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 70953639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).