(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone

C22H26F2N2O3 — CID 19292850

IUPAC(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)cc1OCC
InChIInChI=1S/C22H26F2N2O3/c1-3-28-19-9-8-16(14-20(19)29-4-2)22(27)26-12-10-25(11-13-26)15-17-6-5-7-18(23)21(17)24/h5-9,14H,3-4,10-13,15H2,1-2H3
InChIKeyHPSCHGXFWKLVNX-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.72
Rot. Bonds7

About (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone

(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19292850) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19292850
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)cc1OCC
InChIInChI=1S/C22H26F2N2O3/c1-3-28-19-9-8-16(14-20(19)29-4-2)22(27)26-12-10-25(11-13-26)15-17-6-5-7-18(23)21(17)24/h5-9,14H,3-4,10-13,15H2,1-2H3
InChIKeyHPSCHGXFWKLVNX-UHFFFAOYSA-N
XLogP3.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(difluoromethoxy)-3-ethoxyphenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292969
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 34986251
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
[3-[(2,3-dichlorophenoxy)methyl]phenyl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19292987
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methanone
CID 19292919
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110802331
(4-ethoxy-3-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801509
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone (CID 19292850) is (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is CCOc1ccc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is HPSCHGXFWKLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-3-28-19-9-8-16(14-20(19)29-4-2)22(27)26-12-10-25(11-13-26)15-17-6-5-7-18(23)21(17)24/h5-9,14H,3-4,10-13,15H2,1-2H3.
What are the key properties of (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone?
(3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 404.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19292850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).