tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate

C17H25N3O3 — CID 168509862

IUPACtert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(N)cc1
InChIInChI=1S/C17H25N3O3/c1-12-11-19(16(22)23-17(2,3)4)9-10-20(12)15(21)13-5-7-14(18)8-6-13/h5-8,12H,9-11,18H2,1-4H3
InChIKeyCHALYRGBSOMSBL-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 168509862) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
PubChem CID168509862
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(N)cc1
InChIInChI=1S/C17H25N3O3/c1-12-11-19(16(22)23-17(2,3)4)9-10-20(12)15(21)13-5-7-14(18)8-6-13/h5-8,12H,9-11,18H2,1-4H3
InChIKeyCHALYRGBSOMSBL-UHFFFAOYSA-N
XLogP2.35
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate
CID 58398758
(4-aminophenyl)-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 89180119
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577
tert-butyl 3-methyl-4-(2-methyl-5-methylsulfonylbenzoyl)piperazine-1-carboxylate
CID 71163870
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124876680
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl (2S)-4-(3-amino-4-propan-2-yloxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate (CID 168509862) is tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(N)cc1.
What is the InChIKey of tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is CHALYRGBSOMSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-11-19(16(22)23-17(2,3)4)9-10-20(12)15(21)13-5-7-14(18)8-6-13/h5-8,12H,9-11,18H2,1-4H3.
What are the key properties of tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168509862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).