2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid

C17H22N4O2 — CID 91211814

IUPAC2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid
SMILESCN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)O
InChIInChI=1S/C17H22N4O2/c1-20(14-17(22)23)10-11-21(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyRRQAKPHRGSCWRK-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.50
Rot. Bonds9

About 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid

2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid (PubChem CID 91211814) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid
PubChem CID91211814
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid
SMILESCN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)O
InChIInChI=1S/C17H22N4O2/c1-20(14-17(22)23)10-11-21(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyRRQAKPHRGSCWRK-UHFFFAOYSA-N
XLogP1.50
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid (CID 91211814) is 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid is CN(CCN(Cc1ccccn1)Cc1ccccn1)CC(=O)O.
What is the InChIKey of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid?
The InChIKey is RRQAKPHRGSCWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20(14-17(22)23)10-11-21(12-15-6-2-4-8-18-15)13-16-7-3-5-9-19-16/h2-9H,10-14H2,1H3,(H,22,23).
What are the key properties of 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid?
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid has a molecular weight of 314.39 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-methylamino]acetic acid is sourced from PubChem (CID 91211814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).