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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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).