N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

C20H22N4O2 — CID 5279046

IUPACN,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22N4O2/c1-17-21-14-20(24(25)26)23(17)13-12-22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3
InChIKeyDXVNXCIDSGNAJB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.80
Rot. Bonds8

About N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (PubChem CID 5279046) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
PubChem CID5279046
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22N4O2/c1-17-21-14-20(24(25)26)23(17)13-12-22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3
InChIKeyDXVNXCIDSGNAJB-UHFFFAOYSA-N
XLogP3.80
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The IUPAC name of N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (CID 5279046) is N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The canonical SMILES for N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is Cc1ncc([N+](=O)[O-])n1CCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The InChIKey is DXVNXCIDSGNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-17-21-14-20(24(25)26)23(17)13-12-22(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3.
What are the key properties of N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine has a molecular weight of 350.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is sourced from PubChem (CID 5279046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).