1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

C32H41Cl2N3O2 — CID 68923205

IUPAC1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(OCCc2ccccc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C32H39N3O2.2ClH/c1-34(2)24-29-31(36-22-19-25-9-5-3-6-10-25)16-14-28-30(33-37-32(28)29)15-13-26-17-20-35(21-18-26)23-27-11-7-4-8-12-27;;/h3-12,14,16,26H,13,15,17-24H2,1-2H3;2*1H
InChIKeyWOCVFKOIJPBLTK-UHFFFAOYSA-N
MW570.61 g/mol
LogP7.20
Rot. Bonds11

About 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 68923205) has the molecular formula C32H41Cl2N3O2 and a molecular weight of 570.61 g/mol. Its IUPAC name is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID68923205
Molecular FormulaC32H41Cl2N3O2
Molecular Weight570.61 g/mol
Exact Mass569.26
IUPAC Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(OCCc2ccccc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C32H39N3O2.2ClH/c1-34(2)24-29-31(36-22-19-25-9-5-3-6-10-25)16-14-28-30(33-37-32(28)29)15-13-26-17-20-35(21-18-26)23-27-11-7-4-8-12-27;;/h3-12,14,16,26H,13,15,17-24H2,1-2H3;2*1H
InChIKeyWOCVFKOIJPBLTK-UHFFFAOYSA-N
XLogP7.20
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917776
1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
bis(1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-[6-(cyclopropylmethoxy)-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 161190265
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917973
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68917988
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018881
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68920198
1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68922733
1-[3-[2-[1-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018737
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 68923205) is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)Cc1c(OCCc2ccccc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl.
What is the InChIKey of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is WOCVFKOIJPBLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2.2ClH/c1-34(2)24-29-31(36-22-19-25-9-5-3-6-10-25)16-14-28-30(33-37-32(28)29)15-13-26-17-20-35(21-18-26)23-27-11-7-4-8-12-27;;/h3-12,14,16,26H,13,15,17-24H2,1-2H3;2*1H.
What are the key properties of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 570.61 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 68923205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).