3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine

C21H25N5 — CID 57394133

IUPAC3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine
SMILESNc1nc2ccccc2nc1CNc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H25N5/c22-21-20(24-18-6-2-3-7-19(18)25-21)14-23-17-10-8-16(9-11-17)15-26-12-4-1-5-13-26/h2-3,6-11,23H,1,4-5,12-15H2,(H2,22,25)
InChIKeyOSHFDBMABRTSHC-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.81
Rot. Bonds5

About 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine

3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine (PubChem CID 57394133) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine.

Molecular Properties

Compound Name3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine
PubChem CID57394133
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine
SMILESNc1nc2ccccc2nc1CNc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H25N5/c22-21-20(24-18-6-2-3-7-19(18)25-21)14-23-17-10-8-16(9-11-17)15-26-12-4-1-5-13-26/h2-3,6-11,23H,1,4-5,12-15H2,(H2,22,25)
InChIKeyOSHFDBMABRTSHC-UHFFFAOYSA-N
XLogP3.81
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine?
The IUPAC name of 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine (CID 57394133) is 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine.
What is the SMILES notation for 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine?
The canonical SMILES for 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine is Nc1nc2ccccc2nc1CNc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine?
The InChIKey is OSHFDBMABRTSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c22-21-20(24-18-6-2-3-7-19(18)25-21)14-23-17-10-8-16(9-11-17)15-26-12-4-1-5-13-26/h2-3,6-11,23H,1,4-5,12-15H2,(H2,22,25).
What are the key properties of 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine?
3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine has a molecular weight of 347.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(piperidin-1-ylmethyl)anilino]methyl]quinoxalin-2-amine is sourced from PubChem (CID 57394133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).