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

C20H29ClN4O2 — CID 131734943

IUPACtert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate
SMILESCN1CCN(CCCc2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CC1
InChIInChI=1S/C20H29ClN4O2/c1-20(2,3)27-19(26)23-17-13-15(14-22)12-16(18(17)21)6-5-7-25-10-8-24(4)9-11-25/h12-13H,5-11H2,1-4H3,(H,23,26)
InChIKeyGXERCSLVSOUNGW-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.74
Rot. Bonds5

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

tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate (PubChem CID 131734943) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate
PubChem CID131734943
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Nametert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate
SMILESCN1CCN(CCCc2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CC1
InChIInChI=1S/C20H29ClN4O2/c1-20(2,3)27-19(26)23-17-13-15(14-22)12-16(18(17)21)6-5-7-25-10-8-24(4)9-11-25/h12-13H,5-11H2,1-4H3,(H,23,26)
InChIKeyGXERCSLVSOUNGW-UHFFFAOYSA-N
XLogP3.74
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.74
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-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate (CID 131734943) is tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate is CN1CCN(CCCc2cc(C#N)cc(NC(=O)OC(C)(C)C)c2Cl)CC1.
What is the InChIKey of tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate?
The InChIKey is GXERCSLVSOUNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2/c1-20(2,3)27-19(26)23-17-13-15(14-22)12-16(18(17)21)6-5-7-25-10-8-24(4)9-11-25/h12-13H,5-11H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate?
tert-butyl N-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate has a molecular weight of 392.93 g/mol, XLogP of 3.74, 5 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-[3-(4-methylpiperazin-1-yl)propyl]phenyl]carbamate is sourced from PubChem (CID 131734943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).