1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride

C37H37ClN2O2 — CID 157397351

IUPAC1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride
SMILESCc1c(C2CN(C(c3ccccc3)c3ccccc3)C2)oc2ccccc12.Cc1c(C2CNC2)oc2ccccc12.Cl
InChIInChI=1S/C25H23NO.C12H13NO.ClH/c1-18-22-14-8-9-15-23(22)27-25(18)21-16-26(17-21)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-8-10-4-2-3-5-11(10)14-12(8)9-6-13-7-9;/h2-15,21,24H,16-17H2,1H3;2-5,9,13H,6-7H2,1H3;1H
InChIKeyHXPSUSFSFSUBMD-UHFFFAOYSA-N
MW577.17 g/mol
LogP8.78
Rot. Bonds5

About 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride

1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride (PubChem CID 157397351) has the molecular formula C37H37ClN2O2 and a molecular weight of 577.17 g/mol. Its IUPAC name is 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride.

Molecular Properties

Compound Name1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride
PubChem CID157397351
Molecular FormulaC37H37ClN2O2
Molecular Weight577.17 g/mol
Exact Mass576.25
IUPAC Name1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride
SMILESCc1c(C2CN(C(c3ccccc3)c3ccccc3)C2)oc2ccccc12.Cc1c(C2CNC2)oc2ccccc12.Cl
InChIInChI=1S/C25H23NO.C12H13NO.ClH/c1-18-22-14-8-9-15-23(22)27-25(18)21-16-26(17-21)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-8-10-4-2-3-5-11(10)14-12(8)9-6-13-7-9;/h2-15,21,24H,16-17H2,1H3;2-5,9,13H,6-7H2,1H3;1H
InChIKeyHXPSUSFSFSUBMD-UHFFFAOYSA-N
XLogP8.78
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzhydryl-3-(1-benzofuran-2-yl)azetidine
CID 67154723
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3-(3-methyl-1-benzofuran-2-yl)azetidine;6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
CID 161270755
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92818779
1-benzhydryl-3-(1-benzofuran-3-yl)azetidine;1-benzhydryl-3-(1-benzofuran-3-yl)-3-chloroazetidine;carbanide;methane;palladium
CID 162097234
1-benzhydryl-3-phenylmethoxyazetidine;iodomethane;3-phenylmethoxyazetidine
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2-[phenyl(piperazin-1-yl)methyl]chromen-4-one
CID 67035950
2-(1-phenylethyl)-1,2-oxazolidin-4-ol
CID 130523178
(4-hydroxy-1,2-oxazolidin-2-yl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 112736645
1-benzhydryl-3-(chloromethyl)azetidine
CID 15015453
2,6-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidin-1-amine
CID 83009316
3-[(4-benzhydrylpiperazin-1-yl)methyl]dibenzofuran-2-ol
CID 2129253

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride?
The IUPAC name of 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride (CID 157397351) is 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride.
What is the SMILES notation for 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride?
The canonical SMILES for 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride is Cc1c(C2CN(C(c3ccccc3)c3ccccc3)C2)oc2ccccc12.Cc1c(C2CNC2)oc2ccccc12.Cl.
What is the InChIKey of 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride?
The InChIKey is HXPSUSFSFSUBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO.C12H13NO.ClH/c1-18-22-14-8-9-15-23(22)27-25(18)21-16-26(17-21)24(19-10-4-2-5-11-19)20-12-6-3-7-13-20;1-8-10-4-2-3-5-11(10)14-12(8)9-6-13-7-9;/h2-15,21,24H,16-17H2,1H3;2-5,9,13H,6-7H2,1H3;1H.
What are the key properties of 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride?
1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride has a molecular weight of 577.17 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(3-methyl-1-benzofuran-2-yl)azetidine;3-(3-methyl-1-benzofuran-2-yl)azetidine;hydrochloride is sourced from PubChem (CID 157397351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).