N,N-dibenzyl-2-ethoxy-4-nitroaniline

C22H22N2O3 — CID 3021031

IUPACN,N-dibenzyl-2-ethoxy-4-nitroaniline
SMILESCCOc1cc([N+](=O)[O-])ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3
InChIKeyKUUVJVCDGHFMMI-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.20
Rot. Bonds8

About N,N-dibenzyl-2-ethoxy-4-nitroaniline

N,N-dibenzyl-2-ethoxy-4-nitroaniline (PubChem CID 3021031) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N,N-dibenzyl-2-ethoxy-4-nitroaniline.

Molecular Properties

Compound NameN,N-dibenzyl-2-ethoxy-4-nitroaniline
PubChem CID3021031
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN,N-dibenzyl-2-ethoxy-4-nitroaniline
SMILESCCOc1cc([N+](=O)[O-])ccc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3
InChIKeyKUUVJVCDGHFMMI-UHFFFAOYSA-N
XLogP5.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-ethoxy-4-nitroaniline?
The IUPAC name of N,N-dibenzyl-2-ethoxy-4-nitroaniline (CID 3021031) is N,N-dibenzyl-2-ethoxy-4-nitroaniline.
What is the SMILES notation for N,N-dibenzyl-2-ethoxy-4-nitroaniline?
The canonical SMILES for N,N-dibenzyl-2-ethoxy-4-nitroaniline is CCOc1cc([N+](=O)[O-])ccc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-2-ethoxy-4-nitroaniline?
The InChIKey is KUUVJVCDGHFMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-27-22-15-20(24(25)26)13-14-21(22)23(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3.
What are the key properties of N,N-dibenzyl-2-ethoxy-4-nitroaniline?
N,N-dibenzyl-2-ethoxy-4-nitroaniline has a molecular weight of 362.43 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-ethoxy-4-nitroaniline is sourced from PubChem (CID 3021031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).