N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline

C26H28N2O5 — CID 53319539

IUPACN-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline
SMILESCOC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C26H28N2O5/c1-31-26(12-14-32-15-13-26)22-9-5-8-21(16-22)18-27-24-11-10-23(28(29)30)17-25(24)33-19-20-6-3-2-4-7-20/h2-11,16-17,27H,12-15,18-19H2,1H3
InChIKeyFHXVUPSSYZRGCU-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.44
Rot. Bonds9

About N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline

N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline (PubChem CID 53319539) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline.

Molecular Properties

Compound NameN-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline
PubChem CID53319539
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC NameN-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline
SMILESCOC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIInChI=1S/C26H28N2O5/c1-31-26(12-14-32-15-13-26)22-9-5-8-21(16-22)18-27-24-11-10-23(28(29)30)17-25(24)33-19-20-6-3-2-4-7-20/h2-11,16-17,27H,12-15,18-19H2,1H3
InChIKeyFHXVUPSSYZRGCU-UHFFFAOYSA-N
XLogP5.44
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2-methoxy-6-nitrophenoxy)ethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52942152
N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]-2-(2-nitrophenoxy)ethanamine
CID 137631359
1-(3-Methoxy-4-nitrophenyl)-4-(2-methoxyphenyl)piperidine
CID 2728020
N-[2-(biphenyl-2-ylmethoxy)-4-nitro-phenyl]-N-methyl-methanesulfonamide
CID 16124989
N-methyl-N-[4-nitro-2-[(4-phenylphenyl)methoxy]phenyl]methanesulfonamide
CID 16125320
2-Methyl-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propane-1,3-diol
CID 149610749
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propane-1,3-diol
CID 149687313
2-Methyl-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propan-2-ol
CID 149728083
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]ethanol
CID 150469088
N-(2-benzyloxy-4-nitro-phenyl)-acetamide
CID 14166614
N-methyl-N-[2-(naphthalen-1-ylmethoxy)-4-nitrophenyl]methanesulfonamide
CID 16125118
N-(2-(benzyloxy)-4-nitrophenyl)-1-(3-(4-methoxytetrahydro-2H-pyran-4-yl)phenyl)methanesulfonamide
CID 53323500

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline?
The IUPAC name of N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline (CID 53319539) is N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline.
What is the SMILES notation for N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline?
The canonical SMILES for N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline is COC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1.
What is the InChIKey of N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline?
The InChIKey is FHXVUPSSYZRGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-31-26(12-14-32-15-13-26)22-9-5-8-21(16-22)18-27-24-11-10-23(28(29)30)17-25(24)33-19-20-6-3-2-4-7-20/h2-11,16-17,27H,12-15,18-19H2,1H3.
What are the key properties of N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline?
N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline has a molecular weight of 448.52 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-4-nitro-2-phenylmethoxyaniline is sourced from PubChem (CID 53319539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).