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

C28H39N3O — CID 58018881

IUPAC1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCCCCc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C
InChIInChI=1S/C28H39N3O/c1-4-5-11-24-13-14-25-27(29-32-28(25)26(24)21-30(2)3)15-12-22-16-18-31(19-17-22)20-23-9-7-6-8-10-23/h6-10,13-14,22H,4-5,11-12,15-21H2,1-3H3
InChIKeyCSDKTDFBKCWOGX-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.08
Rot. Bonds10

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

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018881) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018881
Molecular FormulaC28H39N3O
Molecular Weight433.64 g/mol
Exact Mass433.31
IUPAC Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCCCCc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C
InChIInChI=1S/C28H39N3O/c1-4-5-11-24-13-14-25-27(29-32-28(25)26(24)21-30(2)3)15-12-22-16-18-31(19-17-22)20-23-9-7-6-8-10-23/h6-10,13-14,22H,4-5,11-12,15-21H2,1-3H3
InChIKeyCSDKTDFBKCWOGX-UHFFFAOYSA-N
XLogP6.08
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
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-[(Z)-2-cyclopropylethenyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68920198
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
CID 68917961
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
CID 68917960
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
(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
2-[[4-[2-[7-[(dimethylamino)methyl]-6-propoxy-1,2-benzoxazol-3-yl]ethyl]piperidin-1-yl]methyl]benzonitrile;dihydrochloride
CID 68917988
1-[6-(cyclopropylmethoxy)-3-[2-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68922733

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018881) is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CCCCc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C.
What is the InChIKey of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is CSDKTDFBKCWOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c1-4-5-11-24-13-14-25-27(29-32-28(25)26(24)21-30(2)3)15-12-22-16-18-31(19-17-22)20-23-9-7-6-8-10-23/h6-10,13-14,22H,4-5,11-12,15-21H2,1-3H3.
What are the key properties of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 433.64 g/mol, XLogP of 6.08, 10 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-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).