[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C19H28FN3O3 — CID 120996957

IUPAC[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOCCOCc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1F
InChIInChI=1S/C19H28FN3O3/c1-25-10-11-26-14-16-12-15(2-3-18(16)20)19(24)23-7-4-17(13-23)22-8-5-21-6-9-22/h2-3,12,17,21H,4-11,13-14H2,1H3
InChIKeyKTIJPOUPPBBVND-UHFFFAOYSA-N
MW365.45 g/mol
LogP1.11
Rot. Bonds7

About [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996957) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996957
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOCCOCc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1F
InChIInChI=1S/C19H28FN3O3/c1-25-10-11-26-14-16-12-15(2-3-18(16)20)19(24)23-7-4-17(13-23)22-8-5-21-6-9-22/h2-3,12,17,21H,4-11,13-14H2,1H3
InChIKeyKTIJPOUPPBBVND-UHFFFAOYSA-N
XLogP1.11
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-piperazin-1-ylmethanone
CID 119401463
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119636598
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119410772
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119410771
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
[2-(aminomethyl)piperidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119467493
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[4-fluoro-3-(methoxymethyl)phenyl]methanone
CID 124589244
[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649914
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996957) is [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is COCCOCc1cc(C(=O)N2CCC(N3CCNCC3)C2)ccc1F.
What is the InChIKey of [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is KTIJPOUPPBBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-25-10-11-26-14-16-12-15(2-3-18(16)20)19(24)23-7-4-17(13-23)22-8-5-21-6-9-22/h2-3,12,17,21H,4-11,13-14H2,1H3.
What are the key properties of [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 365.45 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2-methoxyethoxymethyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).