N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride

C20H22Cl2F3N3O2 — CID 120605130

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
SMILESCN(C)Cc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)oc2ccccc12.Cl.Cl
InChIInChI=1S/C20H20F3N3O2.2ClH/c1-26(2)11-16-15-5-3-4-6-17(15)28-18(16)19(27)25-14-8-12(10-24)7-13(9-14)20(21,22)23;;/h3-9H,10-11,24H2,1-2H3,(H,25,27);2*1H
InChIKeyIQHAHQBNSFZVEH-UHFFFAOYSA-N
MW464.32 g/mol
LogP5.07
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride (PubChem CID 120605130) has the molecular formula C20H22Cl2F3N3O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
PubChem CID120605130
Molecular FormulaC20H22Cl2F3N3O2
Molecular Weight464.32 g/mol
Exact Mass463.10
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride
SMILESCN(C)Cc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)oc2ccccc12.Cl.Cl
InChIInChI=1S/C20H20F3N3O2.2ClH/c1-26(2)11-16-15-5-3-4-6-17(15)28-18(16)19(27)25-14-8-12(10-24)7-13(9-14)20(21,22)23;;/h3-9H,10-11,24H2,1-2H3,(H,25,27);2*1H
InChIKeyIQHAHQBNSFZVEH-UHFFFAOYSA-N
XLogP5.07
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1H-isoindol-5-yl)-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
CID 166239486
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-5-(methylsulfonylmethyl)furan-2-carboxamide
CID 120604579
3-[[methyl(2-methylbutan-2-yl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63959061
3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-benzofuran-2-carboxamide
CID 86950120
3-[(dimethylamino)methyl]-N-(5-methyl-1H-1,2,4-triazol-3-yl)-1-benzofuran-2-carboxamide
CID 71990798
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 119432397
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3,5-bis(trifluoromethyl)phenyl]dibenzofuran-2-carboxamide
CID 18876143
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357
ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
CID 86950156
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 4255361
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-ethylthiadiazole-5-carboxamide;hydrochloride
CID 120604802

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride (CID 120605130) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride is CN(C)Cc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)oc2ccccc12.Cl.Cl.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
The InChIKey is IQHAHQBNSFZVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.2ClH/c1-26(2)11-16-15-5-3-4-6-17(15)28-18(16)19(27)25-14-8-12(10-24)7-13(9-14)20(21,22)23;;/h3-9H,10-11,24H2,1-2H3,(H,25,27);2*1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride has a molecular weight of 464.32 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120605130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).