tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate

C22H29N3O3 — CID 174612994

IUPACtert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
SMILESCN1CCN(c2ccc(C(=O)OOC(C)(C)C)c(Nc3ccccc3)c2)CC1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-27-21(26)19-11-10-18(25-14-12-24(4)13-15-25)16-20(19)23-17-8-6-5-7-9-17/h5-11,16,23H,12-15H2,1-4H3
InChIKeyKBKPDGMWHCUFJS-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate

tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate (PubChem CID 174612994) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate.

Molecular Properties

Compound Nametert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
PubChem CID174612994
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nametert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
SMILESCN1CCN(c2ccc(C(=O)OOC(C)(C)C)c(Nc3ccccc3)c2)CC1
InChIInChI=1S/C22H29N3O3/c1-22(2,3)28-27-21(26)19-11-10-18(25-14-12-24(4)13-15-25)16-20(19)23-17-8-6-5-7-9-17/h5-11,16,23H,12-15H2,1-4H3
InChIKeyKBKPDGMWHCUFJS-UHFFFAOYSA-N
XLogP4.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
tert-butyl 2-[(4,4-difluorocyclohexyl)-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
CID 174754040
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
N-[2-benzoyl-4-(4-methylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide
CID 18185371
6-[4-(4-methylpiperazin-1-yl)anilino]-N-phenylpyridazine-3-carboxamide
CID 109126707
2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
tert-butyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 169342694
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
CID 68671662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
The IUPAC name of tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate (CID 174612994) is tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate.
What is the SMILES notation for tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
The canonical SMILES for tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate is CN1CCN(c2ccc(C(=O)OOC(C)(C)C)c(Nc3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
The InChIKey is KBKPDGMWHCUFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-22(2,3)28-27-21(26)19-11-10-18(25-14-12-24(4)13-15-25)16-20(19)23-17-8-6-5-7-9-17/h5-11,16,23H,12-15H2,1-4H3.
What are the key properties of tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate?
tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate has a molecular weight of 383.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate is sourced from PubChem (CID 174612994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).