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

C22H27N3O — CID 22068181

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
SMILESCNc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C22H27N3O/c1-23-19-8-9-20-21(24-26-22(20)15-19)10-7-17-11-13-25(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17,23H,7,10-14,16H2,1H3
InChIKeyZHHPWLDFVRWTOD-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.71
Rot. Bonds6

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

3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine (PubChem CID 22068181) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
PubChem CID22068181
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine
SMILESCNc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIInChI=1S/C22H27N3O/c1-23-19-8-9-20-21(24-26-22(20)15-19)10-7-17-11-13-25(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17,23H,7,10-14,16H2,1H3
InChIKeyZHHPWLDFVRWTOD-UHFFFAOYSA-N
XLogP4.71
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
CID 18377514
3-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068200
3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-propan-2-yl-5H-pyrrolo[3,2-f][1,2]benzoxazol-6-one
CID 18377489
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]-N-(4-fluorophenyl)acetamide;N-methylmethanamine;dihydrochloride
CID 68925769
3-[3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propyl]-6-phenylmethoxy-1,2-benzoxazole
CID 22068220
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
4-[2-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]ethenyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920908
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]methoxy]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68920173
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018881
3-[2-(1-benzylpiperidin-4-yl)ethoxy]-6-fluoro-1,2-benzoxazole
CID 22068435
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine (CID 22068181) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine is CNc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine?
The InChIKey is ZHHPWLDFVRWTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-23-19-8-9-20-21(24-26-22(20)15-19)10-7-17-11-13-25(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17,23H,7,10-14,16H2,1H3.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine has a molecular weight of 349.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-1,2-benzoxazol-6-amine is sourced from PubChem (CID 22068181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).