2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

C29H37N3O2 — CID 71041166

IUPAC2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(C)Oc1cc(C(C)(C)O)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C29H37N3O2/c1-22(2)34-28-19-26(29(3,4)33)9-10-27(28)25-7-5-23(6-8-25)20-31-15-17-32(18-16-31)21-24-11-13-30-14-12-24/h5-14,19,22,33H,15-18,20-21H2,1-4H3
InChIKeyCWEZIJFTQOHDGN-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.08
Rot. Bonds8

About 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol

2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 71041166) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
PubChem CID71041166
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
SMILESCC(C)Oc1cc(C(C)(C)O)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C29H37N3O2/c1-22(2)34-28-19-26(29(3,4)33)9-10-27(28)25-7-5-23(6-8-25)20-31-15-17-32(18-16-31)21-24-11-13-30-14-12-24/h5-14,19,22,33H,15-18,20-21H2,1-4H3
InChIKeyCWEZIJFTQOHDGN-UHFFFAOYSA-N
XLogP5.08
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol with MolForge

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Related Compounds

US9714221, Example 153
CID 137194225
4''-(6-Methoxypyridin-3-yl)biphenyl-3-ol
CID 46887511
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
2-[3-(Pyridin-2-ylmethoxy)phenyl]heptan-2-ol
CID 14349154
2-{3-[3-(4-Methoxy-tetrahydro-pyran-4-yl)-phenoxy]-prop-1-ynyl}-pyridine (0.1 hydrate)
CID 14985911
4-(3-Methoxyphenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983578
4-[(R)-1-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-pyridin-4-yl-ethyl]-phenol
CID 44281910
4-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-(2-methoxy-phenyl)-ethyl]-pyridine
CID 44282073
1-(2-(2-Ethoxyphenyl)-1-(pyridin-3-yl)ethyl)piperazine
CID 44414809
2,2-Dimethyl-7-octan-2-yl-4-pyridin-4-ylchromen-5-ol
CID 44522939
(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58109398
(3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642372

Frequently Asked Questions

What is the IUPAC name of 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol (CID 71041166) is 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is CC(C)Oc1cc(C(C)(C)O)ccc1-c1ccc(CN2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is CWEZIJFTQOHDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-22(2)34-28-19-26(29(3,4)33)9-10-27(28)25-7-5-23(6-8-25)20-31-15-17-32(18-16-31)21-24-11-13-30-14-12-24/h5-14,19,22,33H,15-18,20-21H2,1-4H3.
What are the key properties of 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol?
2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 459.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 71041166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).