2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine

C21H22FN3O — CID 10450593

IUPAC2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
SMILESC[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C21H22FN3O/c1-16(17-5-3-2-4-6-17)25-19-11-12-23-21(15-19)24-13-14-26-20-9-7-18(22)8-10-20/h2-12,15-16H,13-14H2,1H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyRNAQUCCCIRBEBB-INIZCTEOSA-N
MW351.43 g/mol
LogP4.88
Rot. Bonds8

About 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine

2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine (PubChem CID 10450593) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
PubChem CID10450593
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
SMILESC[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C21H22FN3O/c1-16(17-5-3-2-4-6-17)25-19-11-12-23-21(15-19)24-13-14-26-20-9-7-18(22)8-10-20/h2-12,15-16H,13-14H2,1H3,(H2,23,24,25)/t16-/m0/s1
InChIKeyRNAQUCCCIRBEBB-INIZCTEOSA-N
XLogP4.88
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine (CID 10450593) is 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine is C[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine?
The InChIKey is RNAQUCCCIRBEBB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-16(17-5-3-2-4-6-17)25-19-11-12-23-21(15-19)24-13-14-26-20-9-7-18(22)8-10-20/h2-12,15-16H,13-14H2,1H3,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine?
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine has a molecular weight of 351.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine is sourced from PubChem (CID 10450593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).