[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

C20H31Cl2N3O2 — CID 119646767

IUPAC[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2oc3ccccc3c2CN(C)C)CC1.Cl.Cl
InChIInChI=1S/C20H29N3O2.2ClH/c1-4-21-13-15-9-11-23(12-10-15)20(24)19-17(14-22(2)3)16-7-5-6-8-18(16)25-19;;/h5-8,15,21H,4,9-14H2,1-3H3;2*1H
InChIKeyLOXWZHQJOREWCL-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.80
Rot. Bonds6

About [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119646767) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119646767
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC Name[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2oc3ccccc3c2CN(C)C)CC1.Cl.Cl
InChIInChI=1S/C20H29N3O2.2ClH/c1-4-21-13-15-9-11-23(12-10-15)20(24)19-17(14-22(2)3)16-7-5-6-8-18(16)25-19;;/h5-8,15,21H,4,9-14H2,1-3H3;2*1H
InChIKeyLOXWZHQJOREWCL-UHFFFAOYSA-N
XLogP3.80
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119646767) is [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CCNCC1CCN(C(=O)c2oc3ccccc3c2CN(C)C)CC1.Cl.Cl.
What is the InChIKey of [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is LOXWZHQJOREWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2ClH/c1-4-21-13-15-9-11-23(12-10-15)20(24)19-17(14-22(2)3)16-7-5-6-8-18(16)25-19;;/h5-8,15,21H,4,9-14H2,1-3H3;2*1H.
What are the key properties of [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 416.39 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119646767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).