tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate

C17H28N4O3 — CID 89182828

IUPACtert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
SMILESCOc1cc(N2CCN(C)CC2)c(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C17H28N4O3/c1-17(2,3)24-16(22)19-13-10-12(18)15(23-5)11-14(13)21-8-6-20(4)7-9-21/h10-11H,6-9,18H2,1-5H3,(H,19,22)
InChIKeyBCCOEUFNVGSWHK-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate

tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate (PubChem CID 89182828) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
PubChem CID89182828
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate
SMILESCOc1cc(N2CCN(C)CC2)c(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C17H28N4O3/c1-17(2,3)24-16(22)19-13-10-12(18)15(23-5)11-14(13)21-8-6-20(4)7-9-21/h10-11H,6-9,18H2,1-5H3,(H,19,22)
InChIKeyBCCOEUFNVGSWHK-UHFFFAOYSA-N
XLogP2.38
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate (CID 89182828) is tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate is COc1cc(N2CCN(C)CC2)c(NC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is BCCOEUFNVGSWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-17(2,3)24-16(22)19-13-10-12(18)15(23-5)11-14(13)21-8-6-20(4)7-9-21/h10-11H,6-9,18H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate?
tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 336.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 89182828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).