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

C25H33N3O — CID 70948308

IUPAC1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C
InChIInChI=1S/C25H33N3O/c1-19-9-11-22-24(26-29-25(22)23(19)18-27(2)3)12-10-20-13-15-28(16-14-20)17-21-7-5-4-6-8-21/h4-9,11,20H,10,12-18H2,1-3H3
InChIKeyHOZNQRBAEQSUJX-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.04
Rot. Bonds7

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

1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 70948308) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID70948308
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C
InChIInChI=1S/C25H33N3O/c1-19-9-11-22-24(26-29-25(22)23(19)18-27(2)3)12-10-20-13-15-28(16-14-20)17-21-7-5-4-6-8-21/h4-9,11,20H,10,12-18H2,1-3H3
InChIKeyHOZNQRBAEQSUJX-UHFFFAOYSA-N
XLogP5.04
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 70948308) is 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1CN(C)C.
What is the InChIKey of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is HOZNQRBAEQSUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19-9-11-22-24(26-29-25(22)23(19)18-27(2)3)12-10-20-13-15-28(16-14-20)17-21-7-5-4-6-8-21/h4-9,11,20H,10,12-18H2,1-3H3.
What are the key properties of 1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 391.56 g/mol, XLogP of 5.04, 7 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-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70948308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).