3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one

C27H31NO3 — CID 170859253

IUPAC3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one
SMILESO=C(CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
InChIInChI=1S/C27H31NO3/c29-25(26-12-7-20-30-26)15-19-28-17-13-22(14-18-28)16-21-31-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-12,20,22,27H,13-19,21H2
InChIKeyQYIVGBNMIRROAL-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.76
Rot. Bonds10

About 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one

3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one (PubChem CID 170859253) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one
PubChem CID170859253
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one
SMILESO=C(CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1
InChIInChI=1S/C27H31NO3/c29-25(26-12-7-20-30-26)15-19-28-17-13-22(14-18-28)16-21-31-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-12,20,22,27H,13-19,21H2
InChIKeyQYIVGBNMIRROAL-UHFFFAOYSA-N
XLogP5.76
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-benzhydryloxyethyl)-1-(2-phenylethyl)piperidine
CID 10046504
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
1-(furan-2-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 170859218
4-[2-[bis(4-bromophenyl)methoxy]ethyl]-1-(3-phenylpropyl)piperidine
CID 10507287
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313
1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 10693347
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidine
CID 10025195
2-(4-benzhydrylpiperazin-1-yl)ethyl furan-2-carboxylate;dihydrochloride
CID 139748867
4-[2-[bis(4-methoxyphenyl)methoxy]ethyl]-1-(3-phenylpropyl)piperidine
CID 11798707
4-(2-benzhydryloxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 44529538
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-3-phenylpropan-2-amine;oxalic acid
CID 11650366

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one?
The IUPAC name of 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one (CID 170859253) is 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one.
What is the SMILES notation for 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one?
The canonical SMILES for 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one is O=C(CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccco1.
What is the InChIKey of 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one?
The InChIKey is QYIVGBNMIRROAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c29-25(26-12-7-20-30-26)15-19-28-17-13-22(14-18-28)16-21-31-27(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-12,20,22,27H,13-19,21H2.
What are the key properties of 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one?
3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one has a molecular weight of 417.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-benzhydryloxyethyl)piperidin-1-yl]-1-(furan-2-yl)propan-1-one is sourced from PubChem (CID 170859253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).