2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline

C24H23ClN4 — CID 72545102

IUPAC2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESCc1cc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)ccc1Cl
InChIInChI=1S/C24H23ClN4/c1-17-11-21(9-10-23(17)25)28-14-22-13-27-16-29(22)15-20-8-7-19(12-24(20)26)18-5-3-2-4-6-18/h2-13,16,28H,14-15,26H2,1H3
InChIKeyJSSSERZOGWBRRR-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.75
Rot. Bonds6

About 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline

2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline (PubChem CID 72545102) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
PubChem CID72545102
Molecular FormulaC24H23ClN4
Molecular Weight402.93 g/mol
Exact Mass402.16
IUPAC Name2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline
SMILESCc1cc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)ccc1Cl
InChIInChI=1S/C24H23ClN4/c1-17-11-21(9-10-23(17)25)28-14-22-13-27-16-29(22)15-20-8-7-19(12-24(20)26)18-5-3-2-4-6-18/h2-13,16,28H,14-15,26H2,1H3
InChIKeyJSSSERZOGWBRRR-UHFFFAOYSA-N
XLogP5.75
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The IUPAC name of 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline (CID 72545102) is 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline.
What is the SMILES notation for 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The canonical SMILES for 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline is Cc1cc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)ccc1Cl.
What is the InChIKey of 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
The InChIKey is JSSSERZOGWBRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4/c1-17-11-21(9-10-23(17)25)28-14-22-13-27-16-29(22)15-20-8-7-19(12-24(20)26)18-5-3-2-4-6-18/h2-13,16,28H,14-15,26H2,1H3.
What are the key properties of 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline?
2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline has a molecular weight of 402.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-methylanilino)methyl]imidazol-1-yl]methyl]-5-phenylaniline is sourced from PubChem (CID 72545102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).