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

C29H39Cl2N3O — CID 68920198

IUPAC1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(/C=C\C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C29H37N3O.2ClH/c1-31(2)21-27-25(12-10-22-8-9-22)13-14-26-28(30-33-29(26)27)15-11-23-16-18-32(19-17-23)20-24-6-4-3-5-7-24;;/h3-7,10,12-14,22-23H,8-9,11,15-21H2,1-2H3;2*1H/b12-10-;;
InChIKeyXWPHMTOSCWQBGC-VSXCOVETSA-N
MW516.56 g/mol
LogP7.00
Rot. Bonds9

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

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 68920198) has the molecular formula C29H39Cl2N3O and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID68920198
Molecular FormulaC29H39Cl2N3O
Molecular Weight516.56 g/mol
Exact Mass515.25
IUPAC Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)Cc1c(/C=C\C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl
InChIInChI=1S/C29H37N3O.2ClH/c1-31(2)21-27-25(12-10-22-8-9-22)13-14-26-28(30-33-29(26)27)15-11-23-16-18-32(19-17-23)20-24-6-4-3-5-7-24;;/h3-7,10,12-14,22-23H,8-9,11,15-21H2,1-2H3;2*1H/b12-10-;;
InChIKeyXWPHMTOSCWQBGC-VSXCOVETSA-N
XLogP7.00
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(E)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);tert-butyl 4-[2-[6-[(Z)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-[(E)-2-cyclopropylethenyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[6-formyl-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;dihydrochloride
CID 158687796
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
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-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917776
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
CID 68917960
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
CID 68917961
(2E,4Z)-2-[(E)-2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]prop-1-enyl]hexa-2,4-dienenitrile
CID 143570613
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-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917973
1-[3-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-6-morpholin-4-yl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018981
4-[[4-[2-[6-(cyclopropylmethoxy)-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68923676

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 68920198) is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)Cc1c(/C=C\C2CC2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.Cl.Cl.
What is the InChIKey of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is XWPHMTOSCWQBGC-VSXCOVETSA-N. The full InChI is InChI=1S/C29H37N3O.2ClH/c1-31(2)21-27-25(12-10-22-8-9-22)13-14-26-28(30-33-29(26)27)15-11-23-16-18-32(19-17-23)20-24-6-4-3-5-7-24;;/h3-7,10,12-14,22-23H,8-9,11,15-21H2,1-2H3;2*1H/b12-10-;;.
What are the key properties of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride?
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 516.56 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 68920198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).