(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol

C27H39N3O2 — CID 89109464

IUPAC(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol
SMILESC=C(N[C@H](C)CO)c1ccc(OCCCC2CCN(c3ccc(CC)cn3)CC2)cc1C
InChIInChI=1S/C27H39N3O2/c1-5-23-8-11-27(28-18-23)30-14-12-24(13-15-30)7-6-16-32-25-9-10-26(20(2)17-25)22(4)29-21(3)19-31/h8-11,17-18,21,24,29,31H,4-7,12-16,19H2,1-3H3/t21-/m1/s1
InChIKeyVBPFKXBROYQENK-OAQYLSRUSA-N
MW437.63 g/mol
LogP4.97
Rot. Bonds11

About (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol

(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol (PubChem CID 89109464) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol
PubChem CID89109464
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol
SMILESC=C(N[C@H](C)CO)c1ccc(OCCCC2CCN(c3ccc(CC)cn3)CC2)cc1C
InChIInChI=1S/C27H39N3O2/c1-5-23-8-11-27(28-18-23)30-14-12-24(13-15-30)7-6-16-32-25-9-10-26(20(2)17-25)22(4)29-21(3)19-31/h8-11,17-18,21,24,29,31H,4-7,12-16,19H2,1-3H3/t21-/m1/s1
InChIKeyVBPFKXBROYQENK-OAQYLSRUSA-N
XLogP4.97
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66982939
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 24989778
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]benzamide
CID 58354849
4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 76731075
4-[3-[1-[5-[[ethyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354902
4-[3-[1-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354807
5-ethyl-2-[4-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidin-1-yl]pyridine
CID 178164965
4-[3-[1-[5-(3,3-difluorocyclobutyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 58354776
N-(1-hydroxypropan-2-yl)-2-methyl-4-[3-[1-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]benzamide
CID 76731101
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 44609017
4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
CID 143923505
4-[3-[1-[N'-(cyclobutanecarbonyl)carbamimidoyl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 90753596

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol?
The IUPAC name of (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol (CID 89109464) is (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol.
What is the SMILES notation for (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol?
The canonical SMILES for (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol is C=C(N[C@H](C)CO)c1ccc(OCCCC2CCN(c3ccc(CC)cn3)CC2)cc1C.
What is the InChIKey of (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol?
The InChIKey is VBPFKXBROYQENK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-5-23-8-11-27(28-18-23)30-14-12-24(13-15-30)7-6-16-32-25-9-10-26(20(2)17-25)22(4)29-21(3)19-31/h8-11,17-18,21,24,29,31H,4-7,12-16,19H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol?
(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol has a molecular weight of 437.63 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol is sourced from PubChem (CID 89109464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).