iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid

C21H28FeN4O2 — CID 137349671

IUPACiron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCN(Cc1ccccn1)[C@H]1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe]
InChIInChI=1S/C21H28N4O2.Fe/c1-24(14-17-8-4-6-12-22-17)19-10-2-3-11-20(19)25(16-21(26)27)15-18-9-5-7-13-23-18;/h4-9,12-13,19-20H,2-3,10-11,14-16H2,1H3,(H,26,27);/t19-,20-;/m0./s1
InChIKeyQEPJVBBLAZTNSK-FKLPMGAJSA-N
MW424.33 g/mol
LogP2.80
Rot. Bonds8

About iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid

iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 137349671) has the molecular formula C21H28FeN4O2 and a molecular weight of 424.33 g/mol. Its IUPAC name is iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Nameiron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID137349671
Molecular FormulaC21H28FeN4O2
Molecular Weight424.33 g/mol
Exact Mass424.16
IUPAC Nameiron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCN(Cc1ccccn1)[C@H]1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe]
InChIInChI=1S/C21H28N4O2.Fe/c1-24(14-17-8-4-6-12-22-17)19-10-2-3-11-20(19)25(16-21(26)27)15-18-9-5-7-13-23-18;/h4-9,12-13,19-20H,2-3,10-11,14-16H2,1H3,(H,26,27);/t19-,20-;/m0./s1
InChIKeyQEPJVBBLAZTNSK-FKLPMGAJSA-N
XLogP2.80
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 137349671) is iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid is CN(Cc1ccccn1)[C@H]1CCCC[C@@H]1N(CC(=O)O)Cc1ccccn1.[Fe].
What is the InChIKey of iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is QEPJVBBLAZTNSK-FKLPMGAJSA-N. The full InChI is InChI=1S/C21H28N4O2.Fe/c1-24(14-17-8-4-6-12-22-17)19-10-2-3-11-20(19)25(16-21(26)27)15-18-9-5-7-13-23-18;/h4-9,12-13,19-20H,2-3,10-11,14-16H2,1H3,(H,26,27);/t19-,20-;/m0./s1.
What are the key properties of iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 424.33 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-[[(1S,2S)-2-[methyl(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 137349671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).