tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate

C17H27N3O2 — CID 107242553

IUPACtert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cccc(NC2CNC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-5-20(16(21)22-17(2,3)4)12-13-7-6-8-14(9-13)19-15-10-18-11-15/h6-9,15,18-19H,5,10-12H2,1-4H3
InChIKeyRDZXSKMMMZTEEQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate (PubChem CID 107242553) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
PubChem CID107242553
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cccc(NC2CNC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H27N3O2/c1-5-20(16(21)22-17(2,3)4)12-13-7-6-8-14(9-13)19-15-10-18-11-15/h6-9,15,18-19H,5,10-12H2,1-4H3
InChIKeyRDZXSKMMMZTEEQ-UHFFFAOYSA-N
XLogP2.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate (CID 107242553) is tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate is CCN(Cc1cccc(NC2CNC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate?
The InChIKey is RDZXSKMMMZTEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-20(16(21)22-17(2,3)4)12-13-7-6-8-14(9-13)19-15-10-18-11-15/h6-9,15,18-19H,5,10-12H2,1-4H3.
What are the key properties of tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate has a molecular weight of 305.42 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(azetidin-3-ylamino)phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 107242553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).