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

C21H25N3O3 — CID 22978405

IUPAC4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
SMILES[C-]#[N+]c1cc(CC(C)(C)CC(=O)O)ccc1OCCCNc1ccccn1
InChIInChI=1S/C21H25N3O3/c1-21(2,15-20(25)26)14-16-8-9-18(17(13-16)22-3)27-12-6-11-24-19-7-4-5-10-23-19/h4-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJXBGRTOPKXSIFE-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.56
Rot. Bonds10

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

4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid (PubChem CID 22978405) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
PubChem CID22978405
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid
SMILES[C-]#[N+]c1cc(CC(C)(C)CC(=O)O)ccc1OCCCNc1ccccn1
InChIInChI=1S/C21H25N3O3/c1-21(2,15-20(25)26)14-16-8-9-18(17(13-16)22-3)27-12-6-11-24-19-7-4-5-10-23-19/h4-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJXBGRTOPKXSIFE-UHFFFAOYSA-N
XLogP4.56
TPSA75.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid (CID 22978405) is 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid is [C-]#[N+]c1cc(CC(C)(C)CC(=O)O)ccc1OCCCNc1ccccn1.
What is the InChIKey of 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
The InChIKey is JXBGRTOPKXSIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,15-20(25)26)14-16-8-9-18(17(13-16)22-3)27-12-6-11-24-19-7-4-5-10-23-19/h4-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid?
4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-isocyano-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 22978405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).