tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate

C18H29N3O2 — CID 117109375

IUPACtert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate
SMILESCc1ccc(C(C)N2CCNCC2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-13-6-7-15(14(2)21-10-8-19-9-11-21)12-16(13)20-17(22)23-18(3,4)5/h6-7,12,14,19H,8-11H2,1-5H3,(H,20,22)
InChIKeyQRQCTEAFMFEGSI-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate

tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate (PubChem CID 117109375) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate
PubChem CID117109375
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate
SMILESCc1ccc(C(C)N2CCNCC2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-13-6-7-15(14(2)21-10-8-19-9-11-21)12-16(13)20-17(22)23-18(3,4)5/h6-7,12,14,19H,8-11H2,1-5H3,(H,20,22)
InChIKeyQRQCTEAFMFEGSI-UHFFFAOYSA-N
XLogP3.31
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate (CID 117109375) is tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate is Cc1ccc(C(C)N2CCNCC2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate?
The InChIKey is QRQCTEAFMFEGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13-6-7-15(14(2)21-10-8-19-9-11-21)12-16(13)20-17(22)23-18(3,4)5/h6-7,12,14,19H,8-11H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate?
tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-5-(1-piperazin-1-ylethyl)phenyl]carbamate is sourced from PubChem (CID 117109375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).