5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid

C18H23N3O2 — CID 141092997

IUPAC5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H23N3O2/c1-15(7-6-10-18(22)23)21(13-16-8-2-4-11-19-16)14-17-9-3-5-12-20-17/h2-5,8-9,11-12,15H,6-7,10,13-14H2,1H3,(H,22,23)
InChIKeyOITFCWGKXJMZET-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.12
Rot. Bonds9

About 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid

5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid (PubChem CID 141092997) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
PubChem CID141092997
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H23N3O2/c1-15(7-6-10-18(22)23)21(13-16-8-2-4-11-19-16)14-17-9-3-5-12-20-17/h2-5,8-9,11-12,15H,6-7,10,13-14H2,1H3,(H,22,23)
InChIKeyOITFCWGKXJMZET-UHFFFAOYSA-N
XLogP3.12
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-6-pyridin-2-ylhexanoic acid
CID 58070898
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82329316
2-[bis(pyridin-2-ylmethyl)amino]propanoic acid;manganese(2+);hydrochloride
CID 25264863
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
2-[ethyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 83049481
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
4-methyl-5-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 82688959
2-methyl-3-[propanoyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82323327

Frequently Asked Questions

What is the IUPAC name of 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid?
The IUPAC name of 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid (CID 141092997) is 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid.
What is the SMILES notation for 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid?
The canonical SMILES for 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid is CC(CCCC(=O)O)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid?
The InChIKey is OITFCWGKXJMZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-15(7-6-10-18(22)23)21(13-16-8-2-4-11-19-16)14-17-9-3-5-12-20-17/h2-5,8-9,11-12,15H,6-7,10,13-14H2,1H3,(H,22,23).
What are the key properties of 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid?
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid is sourced from PubChem (CID 141092997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).