4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride

C32H40Cl2N4O2 — CID 68920173

IUPAC4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
SMILESCNC.Cc1c(COc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C30H31N3O2.C2H7N.2ClH/c1-22-26(21-34-27-11-7-24(19-31)8-12-27)10-13-28-29(32-35-30(22)28)14-9-23-15-17-33(18-16-23)20-25-5-3-2-4-6-25;1-3-2;;/h2-8,10-13,23H,9,14-18,20-21H2,1H3;3H,1-2H3;2*1H
InChIKeyQZOXKNWMNFIRJS-UHFFFAOYSA-N
MW583.60 g/mol
LogP7.11
Rot. Bonds8

About 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride

4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride (PubChem CID 68920173) has the molecular formula C32H40Cl2N4O2 and a molecular weight of 583.60 g/mol. Its IUPAC name is 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
PubChem CID68920173
Molecular FormulaC32H40Cl2N4O2
Molecular Weight583.60 g/mol
Exact Mass582.25
IUPAC Name4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
SMILESCNC.Cc1c(COc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C30H31N3O2.C2H7N.2ClH/c1-22-26(21-34-27-11-7-24(19-31)8-12-27)10-13-28-29(32-35-30(22)28)14-9-23-15-17-33(18-16-23)20-25-5-3-2-4-6-25;1-3-2;;/h2-8,10-13,23H,9,14-18,20-21H2,1H3;3H,1-2H3;2*1H
InChIKeyQZOXKNWMNFIRJS-UHFFFAOYSA-N
XLogP7.11
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.60
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methylmethanamine;4-[[7-methyl-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]methoxy]benzonitrile;trihydrochloride
CID 68918069
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920908
6-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]pyridine-3-carbonitrile;but-2-enedioic acid;N-methylmethanamine
CID 68923625
4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68922837
2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]-N-(4-fluorophenyl)acetamide;N-methylmethanamine;dihydrochloride
CID 68925769
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564
3-[[4-[2-[6-(cyclopropylmethoxy)-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;N-methylmethanamine
CID 68919505
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
CID 68917960
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
CID 22068181

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride?
The IUPAC name of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride (CID 68920173) is 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride?
The canonical SMILES for 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride is CNC.Cc1c(COc2ccc(C#N)cc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl.
What is the InChIKey of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride?
The InChIKey is QZOXKNWMNFIRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2.C2H7N.2ClH/c1-22-26(21-34-27-11-7-24(19-31)8-12-27)10-13-28-29(32-35-30(22)28)14-9-23-15-17-33(18-16-23)20-25-5-3-2-4-6-25;1-3-2;;/h2-8,10-13,23H,9,14-18,20-21H2,1H3;3H,1-2H3;2*1H.
What are the key properties of 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride?
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride has a molecular weight of 583.60 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 68920173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).