1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride

C19H29Cl2N3O — CID 154900545

IUPAC1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride
SMILESCc1ccc2oc(CN3CCN(C4CCNC4)CC3)c(C)c2c1.Cl.Cl
InChIInChI=1S/C19H27N3O.2ClH/c1-14-3-4-18-17(11-14)15(2)19(23-18)13-21-7-9-22(10-8-21)16-5-6-20-12-16;;/h3-4,11,16,20H,5-10,12-13H2,1-2H3;2*1H
InChIKeyNZNCDLIXIIHYMR-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.37
Rot. Bonds3

About 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride

1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride (PubChem CID 154900545) has the molecular formula C19H29Cl2N3O and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride
PubChem CID154900545
Molecular FormulaC19H29Cl2N3O
Molecular Weight386.37 g/mol
Exact Mass385.17
IUPAC Name1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride
SMILESCc1ccc2oc(CN3CCN(C4CCNC4)CC3)c(C)c2c1.Cl.Cl
InChIInChI=1S/C19H27N3O.2ClH/c1-14-3-4-18-17(11-14)15(2)19(23-18)13-21-7-9-22(10-8-21)16-5-6-20-12-16;;/h3-4,11,16,20H,5-10,12-13H2,1-2H3;2*1H
InChIKeyNZNCDLIXIIHYMR-UHFFFAOYSA-N
XLogP3.37
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-((2-Benzofuranylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453439
3-{[1-(1-Benzofuran-2-yl)ethyl]amino}-5-ethyl-6-methyl-1,2-dihydropyridin-2-one
CID 454421
(3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperidin-3-amine
CID 23647861
N-((Benzofuran-2-yl)methyl)-N''-(4''-methoxybenzyl)piperazine
CID 46914487
N-(Benzofuran-2-ylmethyl)-N''-(4''-ethoxybenzyl)piperazine
CID 46914771
N-((Benzofuran-2-yl)methyl)-N''-benzylpiperazine
CID 5009938
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-5-carboxamide
CID 10236295
(S)-(2-(piperidin-1-ylmethyl)pyrrolidin-1-yl)(5-(trifluoromethyl)benzofuran-2-yl)methanone
CID 44411928
(2S,4S)-1-{N-[1-(1-Benzofuran-2-yl)-1-methylethyl]glycyl}-4-fluoropyrrolidine-2-carbonitrile
CID 44560155
1-[(3-Methyl-1-benzofuran-2-yl)carbonyl]piperazine
CID 24748005
5-Ethyl-6-methyl-3-{[(3-methyl-1-benzofuran-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
CID 454453
3-methyl-N-[1-(piperidin-1-yl)propan-2-yl]-1-benzofuran-2-carboxamide
CID 2970485

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride?
The IUPAC name of 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride (CID 154900545) is 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride.
What is the SMILES notation for 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride?
The canonical SMILES for 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride is Cc1ccc2oc(CN3CCN(C4CCNC4)CC3)c(C)c2c1.Cl.Cl.
What is the InChIKey of 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride?
The InChIKey is NZNCDLIXIIHYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.2ClH/c1-14-3-4-18-17(11-14)15(2)19(23-18)13-21-7-9-22(10-8-21)16-5-6-20-12-16;;/h3-4,11,16,20H,5-10,12-13H2,1-2H3;2*1H.
What are the key properties of 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride?
1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride has a molecular weight of 386.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine;dihydrochloride is sourced from PubChem (CID 154900545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).