(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C18H25N3O4 — CID 120997526

IUPAC(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc2c1OCCO2
InChIInChI=1S/C18H25N3O4/c1-23-15-10-13(11-16-17(15)25-9-8-24-16)18(22)21-5-2-14(12-21)20-6-3-19-4-7-20/h10-11,14,19H,2-9,12H2,1H3
InChIKeyCHUNBGYKKZZFLM-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.59
Rot. Bonds3

About (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120997526) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120997526
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc2c1OCCO2
InChIInChI=1S/C18H25N3O4/c1-23-15-10-13(11-16-17(15)25-9-8-24-16)18(22)21-5-2-14(12-21)20-6-3-19-4-7-20/h10-11,14,19H,2-9,12H2,1H3
InChIKeyCHUNBGYKKZZFLM-UHFFFAOYSA-N
XLogP0.59
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580584
(7-chloro-1,3-benzodioxol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995174
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(3,4-dimethoxy-5-prop-2-enylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996854
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120998089
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823915
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997730
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
(3-methoxy-5-methylthiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995788

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120997526) is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCNCC3)C2)cc2c1OCCO2.
What is the InChIKey of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is CHUNBGYKKZZFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-23-15-10-13(11-16-17(15)25-9-8-24-16)18(22)21-5-2-14(12-21)20-6-3-19-4-7-20/h10-11,14,19H,2-9,12H2,1H3.
What are the key properties of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 347.42 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120997526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).