N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

C28H27NO3 — CID 126119873

IUPACN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H27NO3/c1-21-8-10-22(11-9-21)20-31-27-17-12-23(18-28(27)30-2)19-29-24-13-15-26(16-14-24)32-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3
InChIKeyHBMQXLOFDRVPQT-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.99
Rot. Bonds9

About N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline

N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (PubChem CID 126119873) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
PubChem CID126119873
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
SMILESCOc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C28H27NO3/c1-21-8-10-22(11-9-21)20-31-27-17-12-23(18-28(27)30-2)19-29-24-13-15-26(16-14-24)32-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3
InChIKeyHBMQXLOFDRVPQT-UHFFFAOYSA-N
XLogP6.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
2-[2-methoxy-4-[(4-phenoxyanilino)methyl]phenoxy]-N-phenylacetamide
CID 126273736
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4725302
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55845333
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine
CID 3657177
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
N-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126118107

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline (CID 126119873) is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The canonical SMILES for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is COc1cc(CNc2ccc(Oc3ccccc3)cc2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
The InChIKey is HBMQXLOFDRVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-21-8-10-22(11-9-21)20-31-27-17-12-23(18-28(27)30-2)19-29-24-13-15-26(16-14-24)32-25-6-4-3-5-7-25/h3-18,29H,19-20H2,1-2H3.
What are the key properties of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline?
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline has a molecular weight of 425.53 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline is sourced from PubChem (CID 126119873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).