methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate

C24H29N5O3 — CID 139496437

IUPACmethyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate
SMILESCOOC(=O)CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C24H29N5O3/c1-31-32-24(30)11-15-28(18-21-8-2-5-12-25-21)16-17-29(19-22-9-3-6-13-26-22)20-23-10-4-7-14-27-23/h2-10,12-14H,11,15-20H2,1H3
InChIKeyAJXUDYJTHYWEJD-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.87
Rot. Bonds13

About methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate

methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate (PubChem CID 139496437) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate.

Molecular Properties

Compound Namemethyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate
PubChem CID139496437
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Namemethyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate
SMILESCOOC(=O)CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C24H29N5O3/c1-31-32-24(30)11-15-28(18-21-8-2-5-12-25-21)16-17-29(19-22-9-3-6-13-26-22)20-23-10-4-7-14-27-23/h2-10,12-14H,11,15-20H2,1H3
InChIKeyAJXUDYJTHYWEJD-UHFFFAOYSA-N
XLogP2.87
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
methyl 3-[[4-(dimethylamino)-6-(hydroxymethyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]propanoate
CID 10970388
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;N,N-dimethyl-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 158625319
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
N-prop-2-ynyl-N,N',N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 102448353

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate?
The IUPAC name of methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate (CID 139496437) is methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate.
What is the SMILES notation for methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate?
The canonical SMILES for methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate is COOC(=O)CCN(CCN(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate?
The InChIKey is AJXUDYJTHYWEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-31-32-24(30)11-15-28(18-21-8-2-5-12-25-21)16-17-29(19-22-9-3-6-13-26-22)20-23-10-4-7-14-27-23/h2-10,12-14H,11,15-20H2,1H3.
What are the key properties of methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate?
methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate has a molecular weight of 435.53 g/mol, XLogP of 2.87, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate is sourced from PubChem (CID 139496437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).