4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride

C29H38Cl2N4O2 — CID 68923676

IUPAC4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(C#N)cc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C29H36N4O2.2ClH/c1-32(2)19-26-28(34-20-24-7-8-24)12-10-25-27(31-35-29(25)26)11-9-21-13-15-33(16-14-21)18-23-5-3-22(17-30)4-6-23;;/h3-6,10,12,21,24H,7-9,11,13-16,18-20H2,1-2H3;2*1H
InChIKeyVGWWTSPZKRUIEV-UHFFFAOYSA-N
MW545.56 g/mol
LogP6.24
Rot. Bonds10

About 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride

4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 68923676) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
PubChem CID68923676
Molecular FormulaC29H38Cl2N4O2
Molecular Weight545.56 g/mol
Exact Mass544.24
IUPAC Name4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(C#N)cc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C29H36N4O2.2ClH/c1-32(2)19-26-28(34-20-24-7-8-24)12-10-25-27(31-35-29(25)26)11-9-21-13-15-33(16-14-21)18-23-5-3-22(17-30)4-6-23;;/h3-6,10,12,21,24H,7-9,11,13-16,18-20H2,1-2H3;2*1H
InChIKeyVGWWTSPZKRUIEV-UHFFFAOYSA-N
XLogP6.24
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
CID 68924384
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]thiophene-2-carbonitrile;dihydrochloride
CID 68923237
1-[6-(cyclopropylmethoxy)-3-[2-(1-prop-2-ynylpiperidin-4-yl)ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 87623407
4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68920452
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-[(6-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018737
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-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
1-[6-(cyclopropylmethoxy)-3-[2-[1-(oxolan-3-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68919637
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 58018354
bis(1-[3-[2-[1-(cyclopentylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-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 159762646

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride (CID 68923676) is 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(Cc4ccc(C#N)cc4)CC3)noc12.Cl.Cl.
What is the InChIKey of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The InChIKey is VGWWTSPZKRUIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2.2ClH/c1-32(2)19-26-28(34-20-24-7-8-24)12-10-25-27(31-35-29(25)26)11-9-21-13-15-33(16-14-21)18-23-5-3-22(17-30)4-6-23;;/h3-6,10,12,21,24H,7-9,11,13-16,18-20H2,1-2H3;2*1H.
What are the key properties of 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride has a molecular weight of 545.56 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 68923676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).