N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline

C24H26N2O4 — CID 126134530

IUPACN-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCCOc1cc(CNc2ccc(C)c(C)c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O4/c1-4-29-24-14-20(15-25-21-9-5-17(2)18(3)13-21)8-12-23(24)30-16-19-6-10-22(11-7-19)26(27)28/h5-14,25H,4,15-16H2,1-3H3
InChIKeyDYTDLCHPRQRWAT-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.80
Rot. Bonds9

About N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline

N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (PubChem CID 126134530) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
PubChem CID126134530
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC NameN-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
SMILESCCOc1cc(CNc2ccc(C)c(C)c2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26N2O4/c1-4-29-24-14-20(15-25-21-9-5-17(2)18(3)13-21)8-12-23(24)30-16-19-6-10-22(11-7-19)26(27)28/h5-14,25H,4,15-16H2,1-3H3
InChIKeyDYTDLCHPRQRWAT-UHFFFAOYSA-N
XLogP5.80
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
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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Related Compounds

N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3,4-dimethylaniline
CID 126121742
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17055851
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126122993
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol
CID 110897394
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline (CID 126134530) is N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is CCOc1cc(CNc2ccc(C)c(C)c2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
The InChIKey is DYTDLCHPRQRWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-29-24-14-20(15-25-21-9-5-17(2)18(3)13-21)8-12-23(24)30-16-19-6-10-22(11-7-19)26(27)28/h5-14,25H,4,15-16H2,1-3H3.
What are the key properties of N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline?
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline has a molecular weight of 406.48 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 126134530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).