3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid

C25H28N2O3 — CID 70128798

IUPAC3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCOc1ccc(Cc2ccccc2)cc1)Cc1cccnc1
InChIInChI=1S/C25H28N2O3/c28-25(29)13-16-27(20-23-8-4-14-26-19-23)15-5-17-30-24-11-9-22(10-12-24)18-21-6-2-1-3-7-21/h1-4,6-12,14,19H,5,13,15-18,20H2,(H,28,29)
InChIKeyVSEHTCQNVKJQJN-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.42
Rot. Bonds12

About 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid

3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 70128798) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID70128798
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCOc1ccc(Cc2ccccc2)cc1)Cc1cccnc1
InChIInChI=1S/C25H28N2O3/c28-25(29)13-16-27(20-23-8-4-14-26-19-23)15-5-17-30-24-11-9-22(10-12-24)18-21-6-2-1-3-7-21/h1-4,6-12,14,19H,5,13,15-18,20H2,(H,28,29)
InChIKeyVSEHTCQNVKJQJN-UHFFFAOYSA-N
XLogP4.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82327660
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
CID 43563550
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[(4-bromophenyl)methyl-[[3-[2-(dibenzylamino)ethoxy]phenyl]methyl]amino]propanoic acid
CID 66912882
2-[carboxymethyl(3-phenoxypropyl)amino]acetic acid
CID 63644970
N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 166010595
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
1,3-dimethyl-5-[3-[2-pyridin-3-ylethyl(pyridin-3-ylmethyl)amino]propoxy]benzimidazol-2-one
CID 140651710
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid (CID 70128798) is 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid is O=C(O)CCN(CCCOc1ccc(Cc2ccccc2)cc1)Cc1cccnc1.
What is the InChIKey of 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is VSEHTCQNVKJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-25(29)13-16-27(20-23-8-4-14-26-19-23)15-5-17-30-24-11-9-22(10-12-24)18-21-6-2-1-3-7-21/h1-4,6-12,14,19H,5,13,15-18,20H2,(H,28,29).
What are the key properties of 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid?
3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 404.51 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylphenoxy)propyl-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 70128798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).