[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride

C22H31ClN2O2S — CID 120806830

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)C1.Cl
InChIInChI=1S/C22H30N2O2S.ClH/c1-22(14-23)11-12-24(15-22)21(25)20-18(13-27-16-7-3-2-4-8-16)17-9-5-6-10-19(17)26-20;/h5-6,9-10,16H,2-4,7-8,11-15,23H2,1H3;1H
InChIKeySUDZTBFXRSYPPW-UHFFFAOYSA-N
MW423.02 g/mol
LogP5.23
Rot. Bonds5

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride (PubChem CID 120806830) has the molecular formula C22H31ClN2O2S and a molecular weight of 423.02 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
PubChem CID120806830
Molecular FormulaC22H31ClN2O2S
Molecular Weight423.02 g/mol
Exact Mass422.18
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)C1.Cl
InChIInChI=1S/C22H30N2O2S.ClH/c1-22(14-23)11-12-24(15-22)21(25)20-18(13-27-16-7-3-2-4-8-16)17-9-5-6-10-19(17)26-20;/h5-6,9-10,16H,2-4,7-8,11-15,23H2,1H3;1H
InChIKeySUDZTBFXRSYPPW-UHFFFAOYSA-N
XLogP5.23
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.02
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119485439
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800205
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone
CID 120808215
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120805178
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride (CID 120806830) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride is CC1(CN)CCN(C(=O)c2oc3ccccc3c2CSC2CCCCC2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The InChIKey is SUDZTBFXRSYPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S.ClH/c1-22(14-23)11-12-24(15-22)21(25)20-18(13-27-16-7-3-2-4-8-16)17-9-5-6-10-19(17)26-20;/h5-6,9-10,16H,2-4,7-8,11-15,23H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride has a molecular weight of 423.02 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120806830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).