tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate

C17H25N3O3 — CID 104933242

IUPACtert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
SMILESCc1cc(N)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O3/c1-12-11-13(18)5-6-14(12)15(21)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11H,7-10,18H2,1-4H3
InChIKeyMTZPAZFTNAKLDQ-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate (PubChem CID 104933242) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
PubChem CID104933242
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
SMILESCc1cc(N)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25N3O3/c1-12-11-13(18)5-6-14(12)15(21)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11H,7-10,18H2,1-4H3
InChIKeyMTZPAZFTNAKLDQ-UHFFFAOYSA-N
XLogP2.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.27
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

(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
CID 59334887
(4-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 57431451
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 161210202
tert-butyl 4-(4-amino-5-methylpyridine-2-carbonyl)piperazine-1-carboxylate
CID 170992060
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(5-bromo-4-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate (CID 104933242) is tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate is Cc1cc(N)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate?
The InChIKey is MTZPAZFTNAKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-12-11-13(18)5-6-14(12)15(21)19-7-9-20(10-8-19)16(22)23-17(2,3)4/h5-6,11H,7-10,18H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.27, 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-amino-2-methylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 104933242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).