2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

C22H25N5O3 — CID 136730929

IUPAC2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESCN(CCN(Cc1ccccn1)Cc1cc([N+](=O)[O-])ccc1O)Cc1ccccn1
InChIInChI=1S/C22H25N5O3/c1-25(16-19-6-2-4-10-23-19)12-13-26(17-20-7-3-5-11-24-20)15-18-14-21(27(29)30)8-9-22(18)28/h2-11,14,28H,12-13,15-17H2,1H3
InChIKeyLNRMIXNXVXQSIB-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.22
Rot. Bonds10

About 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (PubChem CID 136730929) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
PubChem CID136730929
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESCN(CCN(Cc1ccccn1)Cc1cc([N+](=O)[O-])ccc1O)Cc1ccccn1
InChIInChI=1S/C22H25N5O3/c1-25(16-19-6-2-4-10-23-19)12-13-26(17-20-7-3-5-11-24-20)15-18-14-21(27(29)30)8-9-22(18)28/h2-11,14,28H,12-13,15-17H2,1H3
InChIKeyLNRMIXNXVXQSIB-UHFFFAOYSA-N
XLogP3.22
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15845106
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
CID 71372012
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 135458070
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
[2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrophenyl]methanol
CID 28963656
2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195
2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62052394
N-ethyl-2-hydroxy-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 75504350
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102049736
2-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrobenzenesulfonamide
CID 133462710

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (CID 136730929) is 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is CN(CCN(Cc1ccccn1)Cc1cc([N+](=O)[O-])ccc1O)Cc1ccccn1.
What is the InChIKey of 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The InChIKey is LNRMIXNXVXQSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-25(16-19-6-2-4-10-23-19)12-13-26(17-20-7-3-5-11-24-20)15-18-14-21(27(29)30)8-9-22(18)28/h2-11,14,28H,12-13,15-17H2,1H3.
What are the key properties of 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol has a molecular weight of 407.47 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 136730929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).