tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate

C16H25N3O2 — CID 175124591

IUPACtert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)cc2)C(N)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)12-5-7-13(8-6-12)19-10-9-18(4)11-14(19)17/h5-8,14H,9-11,17H2,1-4H3
InChIKeySFTYMPAIXSQSLE-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.68
Rot. Bonds2

About tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate

tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate (PubChem CID 175124591) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
PubChem CID175124591
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)cc2)C(N)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)12-5-7-13(8-6-12)19-10-9-18(4)11-14(19)17/h5-8,14H,9-11,17H2,1-4H3
InChIKeySFTYMPAIXSQSLE-UHFFFAOYSA-N
XLogP1.68
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate?
The IUPAC name of tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate (CID 175124591) is tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC(C)(C)C)cc2)C(N)C1.
What is the InChIKey of tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate?
The InChIKey is SFTYMPAIXSQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)12-5-7-13(8-6-12)19-10-9-18(4)11-14(19)17/h5-8,14H,9-11,17H2,1-4H3.
What are the key properties of tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate?
tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate has a molecular weight of 291.40 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 175124591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).