[1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate

C28H31NO2 — CID 57397943

IUPAC[1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate
SMILESO=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H31NO2/c30-28(27-16-8-7-15-26(27)25-13-5-2-6-14-25)31-22-24-17-20-29(21-18-24)19-9-12-23-10-3-1-4-11-23/h1-8,10-11,13-16,24H,9,12,17-22H2
InChIKeyJORNXOKVRJXWNX-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.86
Rot. Bonds8

About [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate

[1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate (PubChem CID 57397943) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate.

Molecular Properties

Compound Name[1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate
PubChem CID57397943
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name[1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate
SMILESO=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1
InChIInChI=1S/C28H31NO2/c30-28(27-16-8-7-15-26(27)25-13-5-2-6-14-25)31-22-24-17-20-29(21-18-24)19-9-12-23-10-3-1-4-11-23/h1-8,10-11,13-16,24H,9,12,17-22H2
InChIKeyJORNXOKVRJXWNX-UHFFFAOYSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ebastine
CID 3191
Carebastine
CID 65820
Benzoclidine
CID 65630
Benzethidine
CID 62516
Piperocaine
CID 10782
Piperocaine Hydrochloride
CID 10781
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
3-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylpropan-1-one
CID 10693838
Benzoic acid 1-isopropyl-2,5-dimethyl-piperidin-4-yl ester
CID 586831
3-((S)-1-Propyl-piperidin-3-yl)-benzoic acid methyl ester
CID 10355305
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate?
The IUPAC name of [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate (CID 57397943) is [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate.
What is the SMILES notation for [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate?
The canonical SMILES for [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate is O=C(OCC1CCN(CCCc2ccccc2)CC1)c1ccccc1-c1ccccc1.
What is the InChIKey of [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate?
The InChIKey is JORNXOKVRJXWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c30-28(27-16-8-7-15-26(27)25-13-5-2-6-14-25)31-22-24-17-20-29(21-18-24)19-9-12-23-10-3-1-4-11-23/h1-8,10-11,13-16,24H,9,12,17-22H2.
What are the key properties of [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate?
[1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate has a molecular weight of 413.56 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate is sourced from PubChem (CID 57397943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).