N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

C24H25BrN2O5 — CID 126122993

IUPACN-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1
InChIInChI=1S/C24H25BrN2O5/c1-3-30-21-11-7-19(8-12-21)26-15-18-13-22(25)24(23(14-18)31-4-2)32-16-17-5-9-20(10-6-17)27(28)29/h5-14,26H,3-4,15-16H2,1-2H3
InChIKeyJWQXORKZGYVRDM-UHFFFAOYSA-N
MW501.38 g/mol
LogP6.35
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline

N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (PubChem CID 126122993) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
PubChem CID126122993
Molecular FormulaC24H25BrN2O5
Molecular Weight501.38 g/mol
Exact Mass500.09
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1
InChIInChI=1S/C24H25BrN2O5/c1-3-30-21-11-7-19(8-12-21)26-15-18-13-22(25)24(23(14-18)31-4-2)32-16-17-5-9-20(10-6-17)27(28)29/h5-14,26H,3-4,15-16H2,1-2H3
InChIKeyJWQXORKZGYVRDM-UHFFFAOYSA-N
XLogP6.35
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126123595
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029
N-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126119651
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246199
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607
N-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126184947
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline (CID 126122993) is N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is CCOc1ccc(NCc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
The InChIKey is JWQXORKZGYVRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-3-30-21-11-7-19(8-12-21)26-15-18-13-22(25)24(23(14-18)31-4-2)32-16-17-5-9-20(10-6-17)27(28)29/h5-14,26H,3-4,15-16H2,1-2H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline?
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline has a molecular weight of 501.38 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline is sourced from PubChem (CID 126122993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).