tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate

C20H25N3O2 — CID 141368535

IUPACtert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1C=CCNc2c1ccc1ccccc21
InChIInChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)22-12-14-23-13-6-11-21-18-16-8-5-4-7-15(16)9-10-17(18)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,24)
InChIKeySAKJKZLGCOZTIR-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate

tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate (PubChem CID 141368535) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate
PubChem CID141368535
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nametert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1C=CCNc2c1ccc1ccccc21
InChIInChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)22-12-14-23-13-6-11-21-18-16-8-5-4-7-15(16)9-10-17(18)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,24)
InChIKeySAKJKZLGCOZTIR-UHFFFAOYSA-N
XLogP4.11
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.11
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-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate (CID 141368535) is tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1C=CCNc2c1ccc1ccccc21.
What is the InChIKey of tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate?
The InChIKey is SAKJKZLGCOZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2,3)25-19(24)22-12-14-23-13-6-11-21-18-16-8-5-4-7-15(16)9-10-17(18)23/h4-10,13,21H,11-12,14H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate?
tert-butyl N-[2-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 4.11, 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-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)ethyl]carbamate is sourced from PubChem (CID 141368535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).