[4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C26H29N3O2 — CID 3238604

IUPAC[4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIInChI=1S/C26H29N3O2/c1-20(2)22-10-12-24(13-11-22)31-19-21-6-8-23(9-7-21)26(30)29-17-15-28(16-18-29)25-5-3-4-14-27-25/h3-14,20H,15-19H2,1-2H3
InChIKeyHXZJLXOBJVKRCC-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.75
Rot. Bonds6

About [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 3238604) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID3238604
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name[4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1
InChIInChI=1S/C26H29N3O2/c1-20(2)22-10-12-24(13-11-22)31-19-21-6-8-23(9-7-21)26(30)29-17-15-28(16-18-29)25-5-3-4-14-27-25/h3-14,20H,15-19H2,1-2H3
InChIKeyHXZJLXOBJVKRCC-UHFFFAOYSA-N
XLogP4.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 3238604) is [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1.
What is the InChIKey of [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HXZJLXOBJVKRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-20(2)22-10-12-24(13-11-22)31-19-21-6-8-23(9-7-21)26(30)29-17-15-28(16-18-29)25-5-3-4-14-27-25/h3-14,20H,15-19H2,1-2H3.
What are the key properties of [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 415.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-propan-2-ylphenoxy)methyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 3238604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).