N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline

C28H28N2O2 — CID 19833788

IUPACN-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline
SMILESCOc1cc(-c2ccc(NCc3ccccc3)c(OC)c2)ccc1NCc1ccccc1
InChIInChI=1S/C28H28N2O2/c1-31-27-17-23(13-15-25(27)29-19-21-9-5-3-6-10-21)24-14-16-26(28(18-24)32-2)30-20-22-11-7-4-8-12-22/h3-18,29-30H,19-20H2,1-2H3
InChIKeyAOEODAPQRLAYCZ-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.59
Rot. Bonds9

About N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline

N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline (PubChem CID 19833788) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline.

Molecular Properties

Compound NameN-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline
PubChem CID19833788
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC NameN-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline
SMILESCOc1cc(-c2ccc(NCc3ccccc3)c(OC)c2)ccc1NCc1ccccc1
InChIInChI=1S/C28H28N2O2/c1-31-27-17-23(13-15-25(27)29-19-21-9-5-3-6-10-21)24-14-16-26(28(18-24)32-2)30-20-22-11-7-4-8-12-22/h3-18,29-30H,19-20H2,1-2H3
InChIKeyAOEODAPQRLAYCZ-UHFFFAOYSA-N
XLogP6.59
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline?
The IUPAC name of N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline (CID 19833788) is N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline.
What is the SMILES notation for N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline?
The canonical SMILES for N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline is COc1cc(-c2ccc(NCc3ccccc3)c(OC)c2)ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline?
The InChIKey is AOEODAPQRLAYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c1-31-27-17-23(13-15-25(27)29-19-21-9-5-3-6-10-21)24-14-16-26(28(18-24)32-2)30-20-22-11-7-4-8-12-22/h3-18,29-30H,19-20H2,1-2H3.
What are the key properties of N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline?
N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline has a molecular weight of 424.54 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(benzylamino)-3-methoxyphenyl]-2-methoxyaniline is sourced from PubChem (CID 19833788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).