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

C28H38Cl2N4O2 — CID 68917988

IUPAC2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
SMILESCCCOc1ccc2c(CCC3CCN(Cc4ccccc4C#N)CC3)noc2c1CN(C)C.Cl.Cl
InChIInChI=1S/C28H36N4O2.2ClH/c1-4-17-33-27-12-10-24-26(30-34-28(24)25(27)20-31(2)3)11-9-21-13-15-32(16-14-21)19-23-8-6-5-7-22(23)18-29;;/h5-8,10,12,21H,4,9,11,13-17,19-20H2,1-3H3;2*1H
InChIKeyCILMAPJTTIIZIL-UHFFFAOYSA-N
MW533.54 g/mol
LogP6.24
Rot. Bonds10

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

2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride (PubChem CID 68917988) has the molecular formula C28H38Cl2N4O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
PubChem CID68917988
Molecular FormulaC28H38Cl2N4O2
Molecular Weight533.54 g/mol
Exact Mass532.24
IUPAC Name2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
SMILESCCCOc1ccc2c(CCC3CCN(Cc4ccccc4C#N)CC3)noc2c1CN(C)C.Cl.Cl
InChIInChI=1S/C28H36N4O2.2ClH/c1-4-17-33-27-12-10-24-26(30-34-28(24)25(27)20-31(2)3)11-9-21-13-15-32(16-14-21)19-23-8-6-5-7-22(23)18-29;;/h5-8,10,12,21H,4,9,11,13-17,19-20H2,1-3H3;2*1H
InChIKeyCILMAPJTTIIZIL-UHFFFAOYSA-N
XLogP6.24
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.54
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]-2-fluorobenzonitrile;dihydrochloride
CID 68924384
1-[3-[2-[1-(1-benzothiophen-7-ylmethyl)piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018385
1-[6-(cyclopropylmethoxy)-3-[2-[1-(imidazo[1,2-a]pyridin-8-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018346
4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68920452
5-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 58018513
1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
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
(E)-but-2-enedioic acid;bis(2-[[7-[(dimethylamino)methyl]-3-[2-[1-(1,3-dioxolan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile);2-[[7-[(dimethylamino)methyl]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 158806800

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride (CID 68917988) is 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride is CCCOc1ccc2c(CCC3CCN(Cc4ccccc4C#N)CC3)noc2c1CN(C)C.Cl.Cl.
What is the InChIKey of 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
The InChIKey is CILMAPJTTIIZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2.2ClH/c1-4-17-33-27-12-10-24-26(30-34-28(24)25(27)20-31(2)3)11-9-21-13-15-32(16-14-21)19-23-8-6-5-7-22(23)18-29;;/h5-8,10,12,21H,4,9,11,13-17,19-20H2,1-3H3;2*1H.
What are the key properties of 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride?
2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride has a molecular weight of 533.54 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 2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 68917988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).