4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine

C20H27FN4O — CID 67196427

IUPAC4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine
SMILESCCOc1cc(CN2CCC(c3c(N)cnc(N)c3C)CC2)ccc1F
InChIInChI=1S/C20H27FN4O/c1-3-26-18-10-14(4-5-16(18)21)12-25-8-6-15(7-9-25)19-13(2)20(23)24-11-17(19)22/h4-5,10-11,15H,3,6-9,12,22H2,1-2H3,(H2,23,24)
InChIKeyNHKVPCFHWLOVNA-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.47
Rot. Bonds5

About 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine

4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine (PubChem CID 67196427) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine.

Molecular Properties

Compound Name4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine
PubChem CID67196427
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine
SMILESCCOc1cc(CN2CCC(c3c(N)cnc(N)c3C)CC2)ccc1F
InChIInChI=1S/C20H27FN4O/c1-3-26-18-10-14(4-5-16(18)21)12-25-8-6-15(7-9-25)19-13(2)20(23)24-11-17(19)22/h4-5,10-11,15H,3,6-9,12,22H2,1-2H3,(H2,23,24)
InChIKeyNHKVPCFHWLOVNA-UHFFFAOYSA-N
XLogP3.47
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine?
The IUPAC name of 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine (CID 67196427) is 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine.
What is the SMILES notation for 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine?
The canonical SMILES for 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine is CCOc1cc(CN2CCC(c3c(N)cnc(N)c3C)CC2)ccc1F.
What is the InChIKey of 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine?
The InChIKey is NHKVPCFHWLOVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-3-26-18-10-14(4-5-16(18)21)12-25-8-6-15(7-9-25)19-13(2)20(23)24-11-17(19)22/h4-5,10-11,15H,3,6-9,12,22H2,1-2H3,(H2,23,24).
What are the key properties of 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine?
4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine has a molecular weight of 358.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine is sourced from PubChem (CID 67196427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).