1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride

C20H31ClN2O3S — CID 69143350

IUPAC1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
SMILESCCN(C(C)Cc1ccc2occc2c1)C(C1CCNCC1)S(C)(=O)=O.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-4-22(20(26(3,23)24)17-7-10-21-11-8-17)15(2)13-16-5-6-19-18(14-16)9-12-25-19;/h5-6,9,12,14-15,17,20-21H,4,7-8,10-11,13H2,1-3H3;1H
InChIKeySKUFQIJVSIDNQT-UHFFFAOYSA-N
MW415.00 g/mol
LogP3.48
Rot. Bonds7

About 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride

1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride (PubChem CID 69143350) has the molecular formula C20H31ClN2O3S and a molecular weight of 415.00 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
PubChem CID69143350
Molecular FormulaC20H31ClN2O3S
Molecular Weight415.00 g/mol
Exact Mass414.17
IUPAC Name1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
SMILESCCN(C(C)Cc1ccc2occc2c1)C(C1CCNCC1)S(C)(=O)=O.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-4-22(20(26(3,23)24)17-7-10-21-11-8-17)15(2)13-16-5-6-19-18(14-16)9-12-25-19;/h5-6,9,12,14-15,17,20-21H,4,7-8,10-11,13H2,1-3H3;1H
InChIKeySKUFQIJVSIDNQT-UHFFFAOYSA-N
XLogP3.48
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
CID 69144339
N-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-6-yl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
CID 69144090
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;N-ethyl-1-(4-methoxyphenyl)-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine
CID 18353205
N-[4-[2-[[methylsulfonyl(piperidin-4-yl)methyl]-propylamino]propyl]phenyl]furan-2-carboxamide;hydrochloride
CID 69141538
N-[methylsulfonyl(piperidin-4-yl)methyl]-1-(3-nitrophenyl)-N-propylpropan-2-amine
CID 18353162
3-(1-benzofuran-5-yl)-2-methylpropanal
CID 83829075
(2S)-1-(1-benzofuran-5-yl)butan-2-amine
CID 168924100
3-(1-benzofuran-5-yl)-2-(ethylamino)propan-1-ol
CID 163688101
5-(propan-2-yloxymethyl)-1-benzofuran
CID 166645966
1-benzofuran-5-ylmethanesulfonyl chloride
CID 53436020
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
1-(4-fluorophenyl)-N-(piperidin-4-ylmethyl)-N-propan-2-ylpropan-2-amine
CID 114832441

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride (CID 69143350) is 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride is CCN(C(C)Cc1ccc2occc2c1)C(C1CCNCC1)S(C)(=O)=O.Cl.
What is the InChIKey of 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
The InChIKey is SKUFQIJVSIDNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S.ClH/c1-4-22(20(26(3,23)24)17-7-10-21-11-8-17)15(2)13-16-5-6-19-18(14-16)9-12-25-19;/h5-6,9,12,14-15,17,20-21H,4,7-8,10-11,13H2,1-3H3;1H.
What are the key properties of 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride has a molecular weight of 415.00 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 69143350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).