3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride

C17H25Cl2N3O3 — CID 120948162

IUPAC3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
SMILESCN(C)Cc1c(C(=O)NCC2CNCC2O)oc2ccccc12.Cl.Cl
InChIInChI=1S/C17H23N3O3.2ClH/c1-20(2)10-13-12-5-3-4-6-15(12)23-16(13)17(22)19-8-11-7-18-9-14(11)21;;/h3-6,11,14,18,21H,7-10H2,1-2H3,(H,19,22);2*1H
InChIKeyMATWJMHHORZGBJ-UHFFFAOYSA-N
MW390.31 g/mol
LogP1.65
Rot. Bonds5

About 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride

3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride (PubChem CID 120948162) has the molecular formula C17H25Cl2N3O3 and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
PubChem CID120948162
Molecular FormulaC17H25Cl2N3O3
Molecular Weight390.31 g/mol
Exact Mass389.13
IUPAC Name3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
SMILESCN(C)Cc1c(C(=O)NCC2CNCC2O)oc2ccccc12.Cl.Cl
InChIInChI=1S/C17H23N3O3.2ClH/c1-20(2)10-13-12-5-3-4-6-15(12)23-16(13)17(22)19-8-11-7-18-9-14(11)21;;/h3-6,11,14,18,21H,7-10H2,1-2H3,(H,19,22);2*1H
InChIKeyMATWJMHHORZGBJ-UHFFFAOYSA-N
XLogP1.65
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(dimethylamino)methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-benzofuran-2-carboxamide
CID 95932852
3-[(dimethylamino)methyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;dihydrochloride
CID 119462752
3-[(dimethylamino)methyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide
CID 119427274
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 119432397
3-[(dimethylamino)methyl]-N-[(4-hydroxythian-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 111484704
N-(2,3-dihydro-1H-isoindol-5-yl)-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
CID 166239486
3-[(dimethylamino)methyl]-N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 71991550
3-[(dimethylamino)methyl]-N-(2-hydroxy-2-thiophen-3-ylethyl)-1-benzofuran-2-carboxamide
CID 71990827
3-[(dimethylamino)methyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide
CID 71990798
[3-[(dimethylamino)methyl]-1-benzofuran-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119646767
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120945682
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 11749858

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride (CID 120948162) is 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride is CN(C)Cc1c(C(=O)NCC2CNCC2O)oc2ccccc12.Cl.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
The InChIKey is MATWJMHHORZGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.2ClH/c1-20(2)10-13-12-5-3-4-6-15(12)23-16(13)17(22)19-8-11-7-18-9-14(11)21;;/h3-6,11,14,18,21H,7-10H2,1-2H3,(H,19,22);2*1H.
What are the key properties of 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride has a molecular weight of 390.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120948162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).