[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C18H27N3O3 — CID 120994646

IUPAC[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOCCOc1ccccc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H27N3O3/c1-23-12-13-24-17-5-3-2-4-16(17)18(22)21-9-6-15(14-21)20-10-7-19-8-11-20/h2-5,15,19H,6-14H2,1H3
InChIKeyVITUCPQOBMOUNW-UHFFFAOYSA-N
MW333.43 g/mol
LogP0.83
Rot. Bonds6

About [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120994646) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120994646
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOCCOc1ccccc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H27N3O3/c1-23-12-13-24-17-5-3-2-4-16(17)18(22)21-9-6-15(14-21)20-10-7-19-8-11-20/h2-5,15,19H,6-14H2,1H3
InChIKeyVITUCPQOBMOUNW-UHFFFAOYSA-N
XLogP0.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.83
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

tert-butyl (1S,6R)-3-[2-(2-methoxyethoxy)benzoyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 97221979
(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
N-methyl-N-[2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 120995494

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120994646) is [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is COCCOc1ccccc1C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is VITUCPQOBMOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-23-12-13-24-17-5-3-2-4-16(17)18(22)21-9-6-15(14-21)20-10-7-19-8-11-20/h2-5,15,19H,6-14H2,1H3.
What are the key properties of [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 333.43 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120994646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).