1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol

C28H30FN3O3 — CID 142050413

IUPAC1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESNCC1(c2ccccc2)CCN(CC(O)COc2ccc(-c3noc4cc(F)ccc34)cc2)CC1
InChIInChI=1S/C28H30FN3O3/c29-22-8-11-25-26(16-22)35-31-27(25)20-6-9-24(10-7-20)34-18-23(33)17-32-14-12-28(19-30,13-15-32)21-4-2-1-3-5-21/h1-11,16,23,33H,12-15,17-19,30H2
InChIKeyTZMUGZYAGQRCSI-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.37
Rot. Bonds8

About 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol

1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol (PubChem CID 142050413) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
PubChem CID142050413
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
SMILESNCC1(c2ccccc2)CCN(CC(O)COc2ccc(-c3noc4cc(F)ccc34)cc2)CC1
InChIInChI=1S/C28H30FN3O3/c29-22-8-11-25-26(16-22)35-31-27(25)20-6-9-24(10-7-20)34-18-23(33)17-32-14-12-28(19-30,13-15-32)21-4-2-1-3-5-21/h1-11,16,23,33H,12-15,17-19,30H2
InChIKeyTZMUGZYAGQRCSI-UHFFFAOYSA-N
XLogP4.37
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 69418548
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 140972247
(2S)-1-[4-(6-fluoro-2,1-benzoxazol-3-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 67013286
(2S)-1-[[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 91102508
1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
CID 142050358
6-fluoro-3-[4-[3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]-1,2-benzoxazole
CID 142050426
(2S)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 94767954
(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 58928275
1-[4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895568
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-4-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 67071208
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol (CID 142050413) is 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol is NCC1(c2ccccc2)CCN(CC(O)COc2ccc(-c3noc4cc(F)ccc34)cc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
The InChIKey is TZMUGZYAGQRCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-22-8-11-25-26(16-22)35-31-27(25)20-6-9-24(10-7-20)34-18-23(33)17-32-14-12-28(19-30,13-15-32)21-4-2-1-3-5-21/h1-11,16,23,33H,12-15,17-19,30H2.
What are the key properties of 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol?
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 475.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 142050413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).