[3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C20H26ClN3O3 — CID 120997487

IUPAC[3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1occc1COc1ccccc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C20H25N3O3.ClH/c24-20(23-10-6-17(14-23)22-11-8-21-9-12-22)19-16(7-13-25-19)15-26-18-4-2-1-3-5-18;/h1-5,7,13,17,21H,6,8-12,14-15H2;1H
InChIKeyMIKNITAPDYUGNL-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.40
Rot. Bonds5

About [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997487) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997487
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name[3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1occc1COc1ccccc1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C20H25N3O3.ClH/c24-20(23-10-6-17(14-23)22-11-8-21-9-12-22)19-16(7-13-25-19)15-26-18-4-2-1-3-5-18;/h1-5,7,13,17,21H,6,8-12,14-15H2;1H
InChIKeyMIKNITAPDYUGNL-UHFFFAOYSA-N
XLogP2.40
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 95590071
1-[3-(phenoxymethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355008
(4-hydroxypiperidin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 110883944
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 119486321
[3-(1,1-difluoro-2-hydroxyethyl)pyrrolidin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 166315551
1-[3-(phenoxymethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 29439907
4-[3-(phenoxymethyl)furan-2-carbonyl]piperazin-2-one
CID 35795456
morpholin-4-yl-[1-[3-(phenoxymethyl)furan-2-carbonyl]piperidin-3-yl]methanone
CID 43064177
[4-(3-aminopropoxy)piperidin-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 119663957
[3-(phenoxymethyl)furan-2-yl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 30832889
(4-methylsulfonylpiperazin-1-yl)-[3-(phenoxymethyl)furan-2-yl]methanone
CID 51305572
3-(phenoxymethyl)-N-(3-piperazin-1-ylpropyl)furan-2-carboxamide
CID 119393656

Frequently Asked Questions

What is the IUPAC name of [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997487) is [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1occc1COc1ccccc1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is MIKNITAPDYUGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c24-20(23-10-6-17(14-23)22-11-8-21-9-12-22)19-16(7-13-25-19)15-26-18-4-2-1-3-5-18;/h1-5,7,13,17,21H,6,8-12,14-15H2;1H.
What are the key properties of [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenoxymethyl)furan-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).