3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide

C22H26FN3O3 — CID 108948640

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
SMILESCOc1cccc(CCNC(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H26FN3O3/c1-29-20-4-2-3-17(15-20)9-10-24-21(27)16-22(28)26-13-11-25(12-14-26)19-7-5-18(23)6-8-19/h2-8,15H,9-14,16H2,1H3,(H,24,27)
InChIKeyBBMWTCTYBCRKNG-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.23
Rot. Bonds7

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide

3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide (PubChem CID 108948640) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
PubChem CID108948640
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide
SMILESCOc1cccc(CCNC(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H26FN3O3/c1-29-20-4-2-3-17(15-20)9-10-24-21(27)16-22(28)26-13-11-25(12-14-26)19-7-5-18(23)6-8-19/h2-8,15H,9-14,16H2,1H3,(H,24,27)
InChIKeyBBMWTCTYBCRKNG-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947922
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
4-(3,4-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109461
4-(4-tert-butylphenyl)-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113109445
N'-[(4-fluorophenyl)methyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108946382
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108855070
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
1-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 113004740
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 109025749
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
2-(3-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 112996017

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide (CID 108948640) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide is COc1cccc(CCNC(=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide?
The InChIKey is BBMWTCTYBCRKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-29-20-4-2-3-17(15-20)9-10-24-21(27)16-22(28)26-13-11-25(12-14-26)19-7-5-18(23)6-8-19/h2-8,15H,9-14,16H2,1H3,(H,24,27).
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide?
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide has a molecular weight of 399.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]-3-oxopropanamide is sourced from PubChem (CID 108948640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).