2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid

C25H25N3O4 — CID 175888444

IUPAC2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1N1CC(Oc2ccc(NC(=O)Cc3cccnc3)cc2)C1
InChIInChI=1S/C25H25N3O4/c1-16-5-10-22(25(30)31)17(2)24(16)28-14-21(15-28)32-20-8-6-19(7-9-20)27-23(29)12-18-4-3-11-26-13-18/h3-11,13,21H,12,14-15H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyLRYYUPQYFRXHEL-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.85
Rot. Bonds7

About 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid

2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid (PubChem CID 175888444) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid
PubChem CID175888444
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)O)c(C)c1N1CC(Oc2ccc(NC(=O)Cc3cccnc3)cc2)C1
InChIInChI=1S/C25H25N3O4/c1-16-5-10-22(25(30)31)17(2)24(16)28-14-21(15-28)32-20-8-6-19(7-9-20)27-23(29)12-18-4-3-11-26-13-18/h3-11,13,21H,12,14-15H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyLRYYUPQYFRXHEL-UHFFFAOYSA-N
XLogP3.85
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid with MolForge

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Related Compounds

N-[4-(2-hydroxycyclohexyl)oxyphenyl]-2-pyridin-3-ylacetamide
CID 111433298
2-(1H-indol-6-yl)-3-[3-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenoxy]azetidin-1-yl]benzoic acid
CID 168867007
N-cyclopropyl-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 131905029
N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-pyridin-3-ylacetamide
CID 131931518
2-[5-[(2-pyridin-3-ylacetyl)amino]-2-pyridinyl]acetic acid
CID 107339387
methyl 3-[3-[4-(2-anilino-2-oxoethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
CID 168866889
methyl 3-[3-[4-(pyridin-3-ylmethoxymethyl)phenoxy]azetidin-1-yl]-2-pyrrol-1-ylbenzoate
CID 168867011
3-oxo-N-phenyl-4-pyridin-3-ylbutanamide
CID 131865555
N-[4-[(5S)-3-methyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 171801499
N-[4-(5-cyclopropyl-3-methylpyrazol-1-yl)phenyl]-2-pyridin-3-ylacetamide;hydrochloride
CID 123743286
4-bromo-2-[(2-pyridin-3-ylacetyl)amino]benzoic acid
CID 62691044
N-[4-[1-(2-methylpropanoyl)azetidin-3-yl]oxyphenyl]-3-pyridin-3-ylazetidine-1-carboxamide
CID 90011030

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid?
The IUPAC name of 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid (CID 175888444) is 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid is Cc1ccc(C(=O)O)c(C)c1N1CC(Oc2ccc(NC(=O)Cc3cccnc3)cc2)C1.
What is the InChIKey of 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid?
The InChIKey is LRYYUPQYFRXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-5-10-22(25(30)31)17(2)24(16)28-14-21(15-28)32-20-8-6-19(7-9-20)27-23(29)12-18-4-3-11-26-13-18/h3-11,13,21H,12,14-15H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid?
2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-[3-[4-[(2-pyridin-3-ylacetyl)amino]phenoxy]azetidin-1-yl]benzoic acid is sourced from PubChem (CID 175888444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).