2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid

C20H28N4O2 — CID 176990182

IUPAC2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(CCNCCCNc2cccnc2N)c1
InChIInChI=1S/C20H28N4O2/c1-2-17(20(25)26)16-7-3-6-15(14-16)9-13-22-10-5-12-23-18-8-4-11-24-19(18)21/h3-4,6-8,11,14,17,22-23H,2,5,9-10,12-13H2,1H3,(H2,21,24)(H,25,26)
InChIKeyYAZCIKJBGPXAOO-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.88
Rot. Bonds11

About 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid

2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid (PubChem CID 176990182) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
PubChem CID176990182
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(CCNCCCNc2cccnc2N)c1
InChIInChI=1S/C20H28N4O2/c1-2-17(20(25)26)16-7-3-6-15(14-16)9-13-22-10-5-12-23-18-8-4-11-24-19(18)21/h3-4,6-8,11,14,17,22-23H,2,5,9-10,12-13H2,1H3,(H2,21,24)(H,25,26)
InChIKeyYAZCIKJBGPXAOO-UHFFFAOYSA-N
XLogP2.88
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene
CID 176991679
2-[4-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]acetonitrile;benzene
CID 176990329
2-(3-propylphenyl)butanoic acid
CID 116545486
2-[3-[2-[3-[[2-(methylamino)-3-pyridinyl]amino]propylamino]ethyl]phenyl]acetic acid;prop-1-ene
CID 176990240
1-[4-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 176990368
benzene;3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
CID 176990354
fluorobenzene;2-[3-[2-[3-[(2-methoxy-3-pyridinyl)amino]propylamino]ethyl]phenyl]-2-methylpropanoic acid
CID 176991351
6-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]pyridine-3-carbonitrile;benzene
CID 177174937
2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]ethyl]phenyl]butanoic acid
CID 69025815
3-N-[3-[2-(4-methylsulfonylphenyl)propylamino]propyl]pyridine-2,3-diamine
CID 176990317
methyl 2-(3-propylphenyl)butanoate
CID 116545494
6-amino-N-ethyl-5-[3-[2-(6-methyl-3-pyridinyl)ethylamino]propylamino]pyridine-3-carboxamide
CID 176990305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid?
The IUPAC name of 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid (CID 176990182) is 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid?
The canonical SMILES for 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid is CCC(C(=O)O)c1cccc(CCNCCCNc2cccnc2N)c1.
What is the InChIKey of 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid?
The InChIKey is YAZCIKJBGPXAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-17(20(25)26)16-7-3-6-15(14-16)9-13-22-10-5-12-23-18-8-4-11-24-19(18)21/h3-4,6-8,11,14,17,22-23H,2,5,9-10,12-13H2,1H3,(H2,21,24)(H,25,26).
What are the key properties of 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid?
2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid has a molecular weight of 356.47 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[(2-amino-3-pyridinyl)amino]propylamino]ethyl]phenyl]butanoic acid is sourced from PubChem (CID 176990182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).