tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate

C21H34N2O4 — CID 170714656

IUPACtert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate
SMILESCN(CCc1cccc(OCCN2CCCCOC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-21(2,3)27-20(24)22(4)12-10-18-8-7-9-19(16-18)26-15-13-23-11-5-6-14-25-17-23/h7-9,16H,5-6,10-15,17H2,1-4H3
InChIKeyNZUURTQGNQKVRV-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.54
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate

tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate (PubChem CID 170714656) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate
PubChem CID170714656
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Nametert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate
SMILESCN(CCc1cccc(OCCN2CCCCOC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O4/c1-21(2,3)27-20(24)22(4)12-10-18-8-7-9-19(16-18)26-15-13-23-11-5-6-14-25-17-23/h7-9,16H,5-6,10-15,17H2,1-4H3
InChIKeyNZUURTQGNQKVRV-UHFFFAOYSA-N
XLogP3.54
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate (CID 170714656) is tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate is CN(CCc1cccc(OCCN2CCCCOC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate?
The InChIKey is NZUURTQGNQKVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-21(2,3)27-20(24)22(4)12-10-18-8-7-9-19(16-18)26-15-13-23-11-5-6-14-25-17-23/h7-9,16H,5-6,10-15,17H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate has a molecular weight of 378.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[3-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 170714656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).