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'}

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Related Compounds

tert-butyl N-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]carbamate;tert-butyl N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)phenyl]carbamate
CID 159739064
tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
CID 166710917
CID 174145399
CID 174145399
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 170953965
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
1-[5-amino-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazol-4-ol
CID 146368592
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167272919
tert-butyl N-[4-[1-(aminomethyl)cyclopropyl]-2-methoxyphenyl]carbamate
CID 117472268
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026

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).