tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate

C17H23ClN4O2 — CID 86708489

IUPACtert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate
SMILESCN1CCN(c2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CC1
InChIInChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)20-13-9-12(11-19)10-14(15(13)18)22-7-5-21(4)6-8-22/h9-10H,5-8H2,1-4H3,(H,20,23)
InChIKeyPPFKIEWRCBILAY-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate

tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate (PubChem CID 86708489) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate
PubChem CID86708489
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Nametert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate
SMILESCN1CCN(c2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CC1
InChIInChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)20-13-9-12(11-19)10-14(15(13)18)22-7-5-21(4)6-8-22/h9-10H,5-8H2,1-4H3,(H,20,23)
InChIKeyPPFKIEWRCBILAY-UHFFFAOYSA-N
XLogP3.31
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate (CID 86708489) is tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate is CN1CCN(c2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CC1.
What is the InChIKey of tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is PPFKIEWRCBILAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-17(2,3)24-16(23)20-13-9-12(11-19)10-14(15(13)18)22-7-5-21(4)6-8-22/h9-10H,5-8H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate?
tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 350.85 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-5-cyano-3-(4-methylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 86708489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).