4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline

C32H34N2O2 — CID 143007628

IUPAC4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline
SMILESCCc1ccccc1OCNc1ccc(C(C)(C)c2ccc(N3COc4ccccc4C3)cc2)cc1
InChIInChI=1S/C32H34N2O2/c1-4-24-9-5-7-11-30(24)35-22-33-28-17-13-26(14-18-28)32(2,3)27-15-19-29(20-16-27)34-21-25-10-6-8-12-31(25)36-23-34/h5-20,33H,4,21-23H2,1-3H3
InChIKeyOEIDQHAHASAWDS-UHFFFAOYSA-N
MW478.64 g/mol
LogP7.38
Rot. Bonds8

About 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline

4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline (PubChem CID 143007628) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline
PubChem CID143007628
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline
SMILESCCc1ccccc1OCNc1ccc(C(C)(C)c2ccc(N3COc4ccccc4C3)cc2)cc1
InChIInChI=1S/C32H34N2O2/c1-4-24-9-5-7-11-30(24)35-22-33-28-17-13-26(14-18-28)32(2,3)27-15-19-29(20-16-27)34-21-25-10-6-8-12-31(25)36-23-34/h5-20,33H,4,21-23H2,1-3H3
InChIKeyOEIDQHAHASAWDS-UHFFFAOYSA-N
XLogP7.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 163696105
carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
CID 159812360
5-[4-[2-[4-[2-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
CID 164805811
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
3-[4-[4-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 118013492
[2-[2-(2-methoxyethoxy)ethoxy]-5-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]methyl-methylidene-phenylazanium
CID 156683067
N-[3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]acetamide
CID 945487
3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 59431044
3-(3-benzylphenyl)-2,4-dihydro-1,3-benzoxazine
CID 118403247
2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol
CID 135193569
bis(3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazine);bis(1-ethyl-2-(4-ethylphenyl)benzene);methane;bis(3-(3-phenylphenyl)-2,4-dihydro-1,3-benzoxazine)
CID 157174503
N-[(2-ethylphenoxy)methyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108893210

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline?
The IUPAC name of 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline (CID 143007628) is 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline?
The canonical SMILES for 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline is CCc1ccccc1OCNc1ccc(C(C)(C)c2ccc(N3COc4ccccc4C3)cc2)cc1.
What is the InChIKey of 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline?
The InChIKey is OEIDQHAHASAWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-4-24-9-5-7-11-30(24)35-22-33-28-17-13-26(14-18-28)32(2,3)27-15-19-29(20-16-27)34-21-25-10-6-8-12-31(25)36-23-34/h5-20,33H,4,21-23H2,1-3H3.
What are the key properties of 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline?
4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline has a molecular weight of 478.64 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]propan-2-yl]-N-[(2-ethylphenoxy)methyl]aniline is sourced from PubChem (CID 143007628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).