4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid

C22H31N3O2 — CID 138976788

IUPAC4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C(CCC(=O)O)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C22H31N3O2/c1-22(2,3)18(10-11-21(26)27)12-15-25(16-19-8-4-6-13-23-19)17-20-9-5-7-14-24-20/h4-9,13-14,18H,10-12,15-17H2,1-3H3,(H,26,27)
InChIKeyMFAIVKGDRYVEGT-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.40
Rot. Bonds10

About 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid

4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid (PubChem CID 138976788) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid
PubChem CID138976788
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)(C)C(CCC(=O)O)CCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C22H31N3O2/c1-22(2,3)18(10-11-21(26)27)12-15-25(16-19-8-4-6-13-23-19)17-20-9-5-7-14-24-20/h4-9,13-14,18H,10-12,15-17H2,1-3H3,(H,26,27)
InChIKeyMFAIVKGDRYVEGT-UHFFFAOYSA-N
XLogP4.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid?
The IUPAC name of 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid (CID 138976788) is 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid is CC(C)(C)C(CCC(=O)O)CCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid?
The InChIKey is MFAIVKGDRYVEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-22(2,3)18(10-11-21(26)27)12-15-25(16-19-8-4-6-13-23-19)17-20-9-5-7-14-24-20/h4-9,13-14,18H,10-12,15-17H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid?
4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 138976788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).