3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine

C21H25N5 — CID 57402896

IUPAC3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H25N5/c22-20-21(25-19-7-3-2-6-18(19)24-20)23-14-16-8-10-17(11-9-16)15-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-15H2,(H2,22,24)(H,23,25)
InChIKeyXMBIGMNPFKJLSB-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.81
Rot. Bonds5

About 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine

3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine (PubChem CID 57402896) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine
PubChem CID57402896
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine
SMILESNc1nc2ccccc2nc1NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H25N5/c22-20-21(25-19-7-3-2-6-18(19)24-20)23-14-16-8-10-17(11-9-16)15-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-15H2,(H2,22,24)(H,23,25)
InChIKeyXMBIGMNPFKJLSB-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-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine?
The IUPAC name of 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine (CID 57402896) is 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine?
The canonical SMILES for 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine is Nc1nc2ccccc2nc1NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine?
The InChIKey is XMBIGMNPFKJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c22-20-21(25-19-7-3-2-6-18(19)24-20)23-14-16-8-10-17(11-9-16)15-26-12-4-1-5-13-26/h2-3,6-11H,1,4-5,12-15H2,(H2,22,24)(H,23,25).
What are the key properties of 3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine?
3-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine 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-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 57402896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).