1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one

C23H29FN2O3 — CID 70117894

IUPAC1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one
SMILESCOc1cc(C(=O)C(C(C)C)N2CCNCC2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H29FN2O3/c1-16(2)22(26-12-10-25-11-13-26)23(27)18-6-9-20(21(14-18)28-3)29-15-17-4-7-19(24)8-5-17/h4-9,14,16,22,25H,10-13,15H2,1-3H3
InChIKeyDJBLITXDKMATNR-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.53
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one

1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one (PubChem CID 70117894) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one
PubChem CID70117894
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one
SMILESCOc1cc(C(=O)C(C(C)C)N2CCNCC2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H29FN2O3/c1-16(2)22(26-12-10-25-11-13-26)23(27)18-6-9-20(21(14-18)28-3)29-15-17-4-7-19(24)8-5-17/h4-9,14,16,22,25H,10-13,15H2,1-3H3
InChIKeyDJBLITXDKMATNR-UHFFFAOYSA-N
XLogP3.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one with MolForge

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Related Compounds

3-methoxy-4-[[4-(1-piperazin-1-ylethyl)phenyl]methoxy]benzaldehyde
CID 88545957
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171295691
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
1-[(1R)-3-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propyl]piperazine
CID 171172841
1-[(1R)-2,2,2-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine
CID 171181228
(2R)-2-(3-methoxy-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183658
1-[1-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967797
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3835706
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17155046
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 16774045
2-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906820

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one (CID 70117894) is 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one is COc1cc(C(=O)C(C(C)C)N2CCNCC2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one?
The InChIKey is DJBLITXDKMATNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-16(2)22(26-12-10-25-11-13-26)23(27)18-6-9-20(21(14-18)28-3)29-15-17-4-7-19(24)8-5-17/h4-9,14,16,22,25H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one?
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one has a molecular weight of 400.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 70117894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).