4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid

C20H25ClN2O3 — CID 10110102

IUPAC4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,14-19(24)25)13-15-7-8-17(16(21)12-15)26-11-5-10-23-18-6-3-4-9-22-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyIZDGOARRQXXAQG-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.66
Rot. Bonds10

About 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid

4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid (PubChem CID 10110102) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
PubChem CID10110102
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)c(Cl)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,14-19(24)25)13-15-7-8-17(16(21)12-15)26-11-5-10-23-18-6-3-4-9-22-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyIZDGOARRQXXAQG-UHFFFAOYSA-N
XLogP4.66
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid (CID 10110102) is 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1ccc(OCCCNc2ccccn2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
The InChIKey is IZDGOARRQXXAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-20(2,14-19(24)25)13-15-7-8-17(16(21)12-15)26-11-5-10-23-18-6-3-4-9-22-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid has a molecular weight of 376.88 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 10110102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).