methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate

C25H24N4O2 — CID 10273109

IUPACmethyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(NCc2cncn2Cc2ccccc2N)cc1-c1ccccc1
InChIInChI=1S/C25H24N4O2/c1-31-25(30)22-12-11-20(13-23(22)18-7-3-2-4-8-18)28-15-21-14-27-17-29(21)16-19-9-5-6-10-24(19)26/h2-14,17,28H,15-16,26H2,1H3
InChIKeyUKTACPQYAKGNKO-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.58
Rot. Bonds7

About methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate

methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate (PubChem CID 10273109) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
PubChem CID10273109
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Namemethyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate
SMILESCOC(=O)c1ccc(NCc2cncn2Cc2ccccc2N)cc1-c1ccccc1
InChIInChI=1S/C25H24N4O2/c1-31-25(30)22-12-11-20(13-23(22)18-7-3-2-4-8-18)28-15-21-14-27-17-29(21)16-19-9-5-6-10-24(19)26/h2-14,17,28H,15-16,26H2,1H3
InChIKeyUKTACPQYAKGNKO-UHFFFAOYSA-N
XLogP4.58
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
The IUPAC name of methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate (CID 10273109) is methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate.
What is the SMILES notation for methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
The canonical SMILES for methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate is COC(=O)c1ccc(NCc2cncn2Cc2ccccc2N)cc1-c1ccccc1.
What is the InChIKey of methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
The InChIKey is UKTACPQYAKGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-31-25(30)22-12-11-20(13-23(22)18-7-3-2-4-8-18)28-15-21-14-27-17-29(21)16-19-9-5-6-10-24(19)26/h2-14,17,28H,15-16,26H2,1H3.
What are the key properties of methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate?
methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate has a molecular weight of 412.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzoate is sourced from PubChem (CID 10273109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).