tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate

C22H30N4O2 — CID 138620623

IUPACtert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)28-21(27)26-13-11-25(12-14-26)16-17-9-10-20(19(23)15-17)24-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16,23H2,1-3H3
InChIKeyOGBRZBPHRZRQFQ-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate (PubChem CID 138620623) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
PubChem CID138620623
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Nametert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)28-21(27)26-13-11-25(12-14-26)16-17-9-10-20(19(23)15-17)24-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16,23H2,1-3H3
InChIKeyOGBRZBPHRZRQFQ-UHFFFAOYSA-N
XLogP4.07
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-(3-anilino-3-oxopropyl)piperazine-1-carboxylate
CID 52579913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate (CID 138620623) is tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Nc3ccccc3)c(N)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is OGBRZBPHRZRQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-22(2,3)28-21(27)26-13-11-25(12-14-26)16-17-9-10-20(19(23)15-17)24-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16,23H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138620623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).