2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid

C20H24ClN3O3 — CID 58415192

IUPAC2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C20H24ClN3O3/c21-17-13-22-20(23-14-17)24-9-7-15(8-10-24)2-1-11-27-18-5-3-16(4-6-18)12-19(25)26/h3-6,13-15H,1-2,7-12H2,(H,25,26)
InChIKeyWCWKQIFNJYBZMM-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.83
Rot. Bonds8

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid (PubChem CID 58415192) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
PubChem CID58415192
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C20H24ClN3O3/c21-17-13-22-20(23-14-17)24-9-7-15(8-10-24)2-1-11-27-18-5-3-16(4-6-18)12-19(25)26/h3-6,13-15H,1-2,7-12H2,(H,25,26)
InChIKeyWCWKQIFNJYBZMM-UHFFFAOYSA-N
XLogP3.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride
CID 171744450
[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
CID 70929204
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
CID 171744289
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone
CID 165059659
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid (CID 58415192) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1.
What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid?
The InChIKey is WCWKQIFNJYBZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c21-17-13-22-20(23-14-17)24-9-7-15(8-10-24)2-1-11-27-18-5-3-16(4-6-18)12-19(25)26/h3-6,13-15H,1-2,7-12H2,(H,25,26).
What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid?
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid has a molecular weight of 389.88 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid is sourced from PubChem (CID 58415192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).