3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine

C18H20N6O2 — CID 122214824

IUPAC3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine
SMILESO=[N+]([O-])c1nccn1CCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H20N6O2/c25-24(26)18-21-10-13-23(18)12-5-11-22(14-16-6-1-3-8-19-16)15-17-7-2-4-9-20-17/h1-4,6-10,13H,5,11-12,14-15H2
InChIKeyZQCRZTRAHBIJDQ-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.67
Rot. Bonds9

About 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine

3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine (PubChem CID 122214824) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine
PubChem CID122214824
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine
SMILESO=[N+]([O-])c1nccn1CCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C18H20N6O2/c25-24(26)18-21-10-13-23(18)12-5-11-22(14-16-6-1-3-8-19-16)15-17-7-2-4-9-20-17/h1-4,6-10,13H,5,11-12,14-15H2
InChIKeyZQCRZTRAHBIJDQ-UHFFFAOYSA-N
XLogP2.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-[(6-carboxy-2-pyridinyl)methyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]ethyl-[2-(2-nitroimidazol-1-yl)ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 122398446
2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 641838
6-[[[(1R,2R)-2-[(6-carboxy-2-pyridinyl)methyl-[3-(2-nitroimidazol-1-yl)propyl]amino]cyclohexyl]-[3-(2-nitroimidazol-1-yl)propyl]amino]methyl]pyridine-2-carboxylic acid
CID 122398450
5-(2-nitroimidazol-1-yl)-N-phenyl-N-propylpentanamide
CID 57026873
N-[3-(2-nitroimidazol-1-yl)propyl]benzamide
CID 175787458
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
1-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]pyrrole-2,5-dione
CID 86089500
N-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 58225638
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
CID 10044116
2-[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]ethyl]isoindole-1,3-dione
CID 154728853

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine (CID 122214824) is 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine is O=[N+]([O-])c1nccn1CCCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine?
The InChIKey is ZQCRZTRAHBIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-24(26)18-21-10-13-23(18)12-5-11-22(14-16-6-1-3-8-19-16)15-17-7-2-4-9-20-17/h1-4,6-10,13H,5,11-12,14-15H2.
What are the key properties of 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine?
3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine has a molecular weight of 352.40 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 122214824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).