2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid

C17H21N3O3 — CID 101459519

IUPAC2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
SMILESO=C(O)COCCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C17H21N3O3/c21-17(22)14-23-11-5-10-20(12-15-6-1-3-8-18-15)13-16-7-2-4-9-19-16/h1-4,6-9H,5,10-14H2,(H,21,22)
InChIKeySQTNTIPJIJAPHP-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.97
Rot. Bonds10

About 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid

2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid (PubChem CID 101459519) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
PubChem CID101459519
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
SMILESO=C(O)COCCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C17H21N3O3/c21-17(22)14-23-11-5-10-20(12-15-6-1-3-8-18-15)13-16-7-2-4-9-19-16/h1-4,6-9H,5,10-14H2,(H,21,22)
InChIKeySQTNTIPJIJAPHP-UHFFFAOYSA-N
XLogP1.97
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
6-[ethyl(pyridin-2-ylmethyl)amino]hexan-3-one
CID 106801535
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
5-(pyridin-2-ylmethoxy)pentanoic acid
CID 83213720
azanylidyneoxidanium;carbon monoxide;2-[carboxymethyl(pyridin-2-ylmethyl)amino]acetic acid;rhenium
CID 10344552
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid?
The IUPAC name of 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid (CID 101459519) is 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid.
What is the SMILES notation for 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid?
The canonical SMILES for 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid is O=C(O)COCCCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid?
The InChIKey is SQTNTIPJIJAPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-17(22)14-23-11-5-10-20(12-15-6-1-3-8-18-15)13-16-7-2-4-9-19-16/h1-4,6-9H,5,10-14H2,(H,21,22).
What are the key properties of 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid?
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid is sourced from PubChem (CID 101459519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).