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

C21H25N3O — CID 10449628

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine
SMILESc1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C21H25N3O/c1-2-6-18(7-3-1)16-24-14-11-17(12-15-24)10-13-22-21-19-8-4-5-9-20(19)25-23-21/h1-9,17H,10-16H2,(H,22,23)
InChIKeyDZSDRGBLRNZFES-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.54
Rot. Bonds6

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

N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine (PubChem CID 10449628) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine
PubChem CID10449628
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine
SMILESc1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C21H25N3O/c1-2-6-18(7-3-1)16-24-14-11-17(12-15-24)10-13-22-21-19-8-4-5-9-20(19)25-23-21/h1-9,17H,10-16H2,(H,22,23)
InChIKeyDZSDRGBLRNZFES-UHFFFAOYSA-N
XLogP4.54
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine (CID 10449628) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine is c1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine?
The InChIKey is DZSDRGBLRNZFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-2-6-18(7-3-1)16-24-14-11-17(12-15-24)10-13-22-21-19-8-4-5-9-20(19)25-23-21/h1-9,17H,10-16H2,(H,22,23).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine has a molecular weight of 335.45 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 10449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).