3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine

C20H22N4O — CID 11681539

IUPAC3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine
SMILESCCCOc1cncc(-c2cccc(CNc3cccnc3N)c2)c1
InChIInChI=1S/C20H22N4O/c1-2-9-25-18-11-17(13-22-14-18)16-6-3-5-15(10-16)12-24-19-7-4-8-23-20(19)21/h3-8,10-11,13-14,24H,2,9,12H2,1H3,(H2,21,23)
InChIKeyCXPQVRUSZWCUDZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.13
Rot. Bonds7

About 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine

3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine (PubChem CID 11681539) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine
PubChem CID11681539
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine
SMILESCCCOc1cncc(-c2cccc(CNc3cccnc3N)c2)c1
InChIInChI=1S/C20H22N4O/c1-2-9-25-18-11-17(13-22-14-18)16-6-3-5-15(10-16)12-24-19-7-4-8-23-20(19)21/h3-8,10-11,13-14,24H,2,9,12H2,1H3,(H2,21,23)
InChIKeyCXPQVRUSZWCUDZ-UHFFFAOYSA-N
XLogP4.13
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
The IUPAC name of 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine (CID 11681539) is 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine.
What is the SMILES notation for 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
The canonical SMILES for 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine is CCCOc1cncc(-c2cccc(CNc3cccnc3N)c2)c1.
What is the InChIKey of 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
The InChIKey is CXPQVRUSZWCUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-9-25-18-11-17(13-22-14-18)16-6-3-5-15(10-16)12-24-19-7-4-8-23-20(19)21/h3-8,10-11,13-14,24H,2,9,12H2,1H3,(H2,21,23).
What are the key properties of 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine?
3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine has a molecular weight of 334.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[3-(5-propoxy-3-pyridinyl)phenyl]methyl]pyridine-2,3-diamine is sourced from PubChem (CID 11681539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).