[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine

C27H30N4O — CID 68920615

IUPAC[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine
SMILESNCc1c(-c2cccnc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C27H30N4O/c28-17-25-23(22-7-4-14-29-18-22)9-10-24-26(30-32-27(24)25)11-8-20-12-15-31(16-13-20)19-21-5-2-1-3-6-21/h1-7,9-10,14,18,20H,8,11-13,15-17,19,28H2
InChIKeyUHSSKIWJVHEZEA-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.19
Rot. Bonds7

About [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine

[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine (PubChem CID 68920615) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine
PubChem CID68920615
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine
SMILESNCc1c(-c2cccnc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12
InChIInChI=1S/C27H30N4O/c28-17-25-23(22-7-4-14-29-18-22)9-10-24-26(30-32-27(24)25)11-8-20-12-15-31(16-13-20)19-21-5-2-1-3-6-21/h1-7,9-10,14,18,20H,8,11-13,15-17,19,28H2
InChIKeyUHSSKIWJVHEZEA-UHFFFAOYSA-N
XLogP5.19
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile
CID 68917961
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68925201
3-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]benzonitrile;dihydrochloride
CID 68917960
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-butyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018881
[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine
CID 143570631
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
3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-piperidin-1-yl-1,2-benzoxazole
CID 18377514
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(3-methylbut-2-enoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917776
[1-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]cyclopropyl]methanol
CID 68922564
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine?
The IUPAC name of [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine (CID 68920615) is [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine.
What is the SMILES notation for [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine?
The canonical SMILES for [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine is NCc1c(-c2cccnc2)ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12.
What is the InChIKey of [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine?
The InChIKey is UHSSKIWJVHEZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c28-17-25-23(22-7-4-14-29-18-22)9-10-24-26(30-32-27(24)25)11-8-20-12-15-31(16-13-20)19-21-5-2-1-3-6-21/h1-7,9-10,14,18,20H,8,11-13,15-17,19,28H2.
What are the key properties of [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine?
[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine has a molecular weight of 426.56 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-pyridin-3-yl-1,2-benzoxazol-7-yl]methanamine is sourced from PubChem (CID 68920615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).