benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate

C25H25ClN2O4 — CID 174534918

IUPACbenzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate
SMILESCC(C)(Cc1ccc(CN)c(Cl)c1)c1ccc(C(=O)OONC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25ClN2O4/c1-25(2,15-17-8-9-20(16-27)22(26)14-17)21-12-10-19(11-13-21)24(30)31-32-28-23(29)18-6-4-3-5-7-18/h3-14H,15-16,27H2,1-2H3,(H,28,29)
InChIKeyFMYUBZDQQHKPTB-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.75
Rot. Bonds8

About benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate

benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate (PubChem CID 174534918) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate.

Molecular Properties

Compound Namebenzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate
PubChem CID174534918
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Namebenzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate
SMILESCC(C)(Cc1ccc(CN)c(Cl)c1)c1ccc(C(=O)OONC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25ClN2O4/c1-25(2,15-17-8-9-20(16-27)22(26)14-17)21-12-10-19(11-13-21)24(30)31-32-28-23(29)18-6-4-3-5-7-18/h3-14H,15-16,27H2,1-2H3,(H,28,29)
InChIKeyFMYUBZDQQHKPTB-UHFFFAOYSA-N
XLogP4.75
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate?
The IUPAC name of benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate (CID 174534918) is benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate.
What is the SMILES notation for benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate?
The canonical SMILES for benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate is CC(C)(Cc1ccc(CN)c(Cl)c1)c1ccc(C(=O)OONC(=O)c2ccccc2)cc1.
What is the InChIKey of benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate?
The InChIKey is FMYUBZDQQHKPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-25(2,15-17-8-9-20(16-27)22(26)14-17)21-12-10-19(11-13-21)24(30)31-32-28-23(29)18-6-4-3-5-7-18/h3-14H,15-16,27H2,1-2H3,(H,28,29).
What are the key properties of benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate?
benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate has a molecular weight of 452.94 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamido 4-[1-[4-(aminomethyl)-3-chlorophenyl]-2-methylpropan-2-yl]benzenecarboperoxoate is sourced from PubChem (CID 174534918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).