(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H27FN2O3 — CID 78781387

IUPAC(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H27FN2O3/c1-3-4-15-28-20-10-5-17(16-21(20)27-2)22(26)25-13-11-24(12-14-25)19-8-6-18(23)7-9-19/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyWHYMNMXIVJBOCG-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.98
Rot. Bonds7

About (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 78781387) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID78781387
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H27FN2O3/c1-3-4-15-28-20-10-5-17(16-21(20)27-2)22(26)25-13-11-24(12-14-25)19-8-6-18(23)7-9-19/h5-10,16H,3-4,11-15H2,1-2H3
InChIKeyWHYMNMXIVJBOCG-UHFFFAOYSA-N
XLogP3.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46522257
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
(4-butoxy-3-ethoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 112759903
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
[4-(3-chlorophenyl)piperazin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9146603
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
1-[4-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 32754911
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
CID 55748083

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 78781387) is (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is WHYMNMXIVJBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-3-4-15-28-20-10-5-17(16-21(20)27-2)22(26)25-13-11-24(12-14-25)19-8-6-18(23)7-9-19/h5-10,16H,3-4,11-15H2,1-2H3.
What are the key properties of (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 386.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78781387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).