N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline

C24H23FN4O — CID 72545578

IUPACN-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline
SMILESCOc1ccc(Cn2cncc2CNc2ccc(F)c(-c3ccccc3)c2)c(N)c1
InChIInChI=1S/C24H23FN4O/c1-30-21-9-7-18(24(26)12-21)15-29-16-27-13-20(29)14-28-19-8-10-23(25)22(11-19)17-5-3-2-4-6-17/h2-13,16,28H,14-15,26H2,1H3
InChIKeyAJNZFRAZZAUAIE-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.94
Rot. Bonds7

About N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline

N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline (PubChem CID 72545578) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline.

Molecular Properties

Compound NameN-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline
PubChem CID72545578
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC NameN-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline
SMILESCOc1ccc(Cn2cncc2CNc2ccc(F)c(-c3ccccc3)c2)c(N)c1
InChIInChI=1S/C24H23FN4O/c1-30-21-9-7-18(24(26)12-21)15-29-16-27-13-20(29)14-28-19-8-10-23(25)22(11-19)17-5-3-2-4-6-17/h2-13,16,28H,14-15,26H2,1H3
InChIKeyAJNZFRAZZAUAIE-UHFFFAOYSA-N
XLogP4.94
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline?
The IUPAC name of N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline (CID 72545578) is N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline.
What is the SMILES notation for N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline?
The canonical SMILES for N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline is COc1ccc(Cn2cncc2CNc2ccc(F)c(-c3ccccc3)c2)c(N)c1.
What is the InChIKey of N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline?
The InChIKey is AJNZFRAZZAUAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-30-21-9-7-18(24(26)12-21)15-29-16-27-13-20(29)14-28-19-8-10-23(25)22(11-19)17-5-3-2-4-6-17/h2-13,16,28H,14-15,26H2,1H3.
What are the key properties of N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline?
N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline has a molecular weight of 402.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-amino-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-4-fluoro-3-phenylaniline is sourced from PubChem (CID 72545578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).